7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one

C108H111N21O11S2 — CID 159100967

IUPAC7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(N4CCN[C@@H](C)C4)cc3oc2=O)cc1.C[C@@H]1CN(c2ccc3cc(-c4cn(-c5ccccc5)cn4)c(=O)oc3c2)C[C@H](C)N1.Cc1nc(-c2cc3ccc(N4CCCN(C)CC4)cc3oc2=O)cn1-c1ccccn1.Cc1nn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc2s1.Cc1nn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2s1
InChIInChI=1S/C24H25N5O2.C24H24N4O2.C21H22N2O3.C20H21N5O2S.C19H19N5O2S/c1-17-26-21(16-29(17)23-6-3-4-9-25-23)20-14-18-7-8-19(15-22(18)31-24(20)30)28-11-5-10-27(2)12-13-28;1-16-12-27(13-17(2)26-16)20-9-8-18-10-21(24(29)30-23(18)11-20)22-14-28(15-25-22)19-6-4-3-5-7-19;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-13-22-25-12-17(21-20(25)28-13)16-10-14-4-5-15(11-18(14)27-19(16)26)24-7-3-6-23(2)8-9-24;1-12-22-24-11-16(21-19(24)27-12)15-9-13-3-4-14(10-17(13)26-18(15)25)23-7-2-5-20-6-8-23/h3-4,6-9,14-16H,5,10-13H2,1-2H3;3-11,14-17,26H,12-13H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-5,10-12H,3,6-9H2,1-2H3;3-4,9-11,20H,2,5-8H2,1H3/t;16-,17+;14-;;/m..0../s1
InChIKeyKDGUIOSSAODREE-BNZDMOHISA-N
MW1943.35 g/mol
LogP16.28
Rot. Bonds13

About 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one

7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one (PubChem CID 159100967) has the molecular formula C108H111N21O11S2 and a molecular weight of 1943.35 g/mol. Its IUPAC name is 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one
PubChem CID159100967
Molecular FormulaC108H111N21O11S2
Molecular Weight1943.35 g/mol
Exact Mass1941.82
IUPAC Name7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(N4CCN[C@@H](C)C4)cc3oc2=O)cc1.C[C@@H]1CN(c2ccc3cc(-c4cn(-c5ccccc5)cn4)c(=O)oc3c2)C[C@H](C)N1.Cc1nc(-c2cc3ccc(N4CCCN(C)CC4)cc3oc2=O)cn1-c1ccccn1.Cc1nn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc2s1.Cc1nn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2s1
InChIInChI=1S/C24H25N5O2.C24H24N4O2.C21H22N2O3.C20H21N5O2S.C19H19N5O2S/c1-17-26-21(16-29(17)23-6-3-4-9-25-23)20-14-18-7-8-19(15-22(18)31-24(20)30)28-11-5-10-27(2)12-13-28;1-16-12-27(13-17(2)26-16)20-9-8-18-10-21(24(29)30-23(18)11-20)22-14-28(15-25-22)19-6-4-3-5-7-19;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-13-22-25-12-17(21-20(25)28-13)16-10-14-4-5-15(11-18(14)27-19(16)26)24-7-3-6-23(2)8-9-24;1-12-22-24-11-16(21-19(24)27-12)15-9-13-3-4-14(10-17(13)26-18(15)25)23-7-2-5-20-6-8-23/h3-4,6-9,14-16H,5,10-13H2,1-2H3;3-11,14-17,26H,12-13H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-5,10-12H,3,6-9H2,1-2H3;3-4,9-11,20H,2,5-8H2,1H3/t;16-,17+;14-;;/m..0../s1
InChIKeyKDGUIOSSAODREE-BNZDMOHISA-N
XLogP16.28
TPSA327.96 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds13
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.35
LogP ≤ 516.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one?
The IUPAC name of 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one (CID 159100967) is 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one.
What is the SMILES notation for 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one?
The canonical SMILES for 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one is COc1ccc(-c2cc3ccc(N4CCN[C@@H](C)C4)cc3oc2=O)cc1.C[C@@H]1CN(c2ccc3cc(-c4cn(-c5ccccc5)cn4)c(=O)oc3c2)C[C@H](C)N1.Cc1nc(-c2cc3ccc(N4CCCN(C)CC4)cc3oc2=O)cn1-c1ccccn1.Cc1nn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc2s1.Cc1nn2cc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)nc2s1.
What is the InChIKey of 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one?
The InChIKey is KDGUIOSSAODREE-BNZDMOHISA-N. The full InChI is InChI=1S/C24H25N5O2.C24H24N4O2.C21H22N2O3.C20H21N5O2S.C19H19N5O2S/c1-17-26-21(16-29(17)23-6-3-4-9-25-23)20-14-18-7-8-19(15-22(18)31-24(20)30)28-11-5-10-27(2)12-13-28;1-16-12-27(13-17(2)26-16)20-9-8-18-10-21(24(29)30-23(18)11-20)22-14-28(15-25-22)19-6-4-3-5-7-19;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-13-22-25-12-17(21-20(25)28-13)16-10-14-4-5-15(11-18(14)27-19(16)26)24-7-3-6-23(2)8-9-24;1-12-22-24-11-16(21-19(24)27-12)15-9-13-3-4-14(10-17(13)26-18(15)25)23-7-2-5-20-6-8-23/h3-4,6-9,14-16H,5,10-13H2,1-2H3;3-11,14-17,26H,12-13H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-5,10-12H,3,6-9H2,1-2H3;3-4,9-11,20H,2,5-8H2,1H3/t;16-,17+;14-;;/m..0../s1.
What are the key properties of 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one?
7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one has a molecular weight of 1943.35 g/mol, XLogP of 16.28, 13 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one is sourced from PubChem (CID 159100967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).