7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one

C41H43N7O4S — CID 118165886

IUPAC7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCCc1ccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc2c1.Cc1csc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1
InChIInChI=1S/C22H22N4O2.C19H21N3O2S/c1-2-15-5-8-26-14-19(24-21(26)11-15)18-12-16-3-4-17(13-20(16)28-22(18)27)25-9-6-23-7-10-25;1-11-8-22(9-12(2)20-11)15-5-4-14-6-16(18-21-13(3)10-25-18)19(23)24-17(14)7-15/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3;4-7,10-12,20H,8-9H2,1-3H3/t;11-,12+
InChIKeyUFKDKSCDEXPQBA-XNRZGCORSA-N
MW729.91 g/mol
LogP6.49
Rot. Bonds5

About 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 118165886) has the molecular formula C41H43N7O4S and a molecular weight of 729.91 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID118165886
Molecular FormulaC41H43N7O4S
Molecular Weight729.91 g/mol
Exact Mass729.31
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCCc1ccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc2c1.Cc1csc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1
InChIInChI=1S/C22H22N4O2.C19H21N3O2S/c1-2-15-5-8-26-14-19(24-21(26)11-15)18-12-16-3-4-17(13-20(16)28-22(18)27)25-9-6-23-7-10-25;1-11-8-22(9-12(2)20-11)15-5-4-14-6-16(18-21-13(3)10-25-18)19(23)24-17(14)7-15/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3;4-7,10-12,20H,8-9H2,1-3H3/t;11-,12+
InChIKeyUFKDKSCDEXPQBA-XNRZGCORSA-N
XLogP6.49
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one (CID 118165886) is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one is CCc1ccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc2c1.Cc1csc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is UFKDKSCDEXPQBA-XNRZGCORSA-N. The full InChI is InChI=1S/C22H22N4O2.C19H21N3O2S/c1-2-15-5-8-26-14-19(24-21(26)11-15)18-12-16-3-4-17(13-20(16)28-22(18)27)25-9-6-23-7-10-25;1-11-8-22(9-12(2)20-11)15-5-4-14-6-16(18-21-13(3)10-25-18)19(23)24-17(14)7-15/h3-5,8,11-14,23H,2,6-7,9-10H2,1H3;4-7,10-12,20H,8-9H2,1-3H3/t;11-,12+.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one?
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 729.91 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one;3-(7-ethylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 118165886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).