1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one

C26H26Cl2N4O2S — CID 58007479

IUPAC1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33)
InChIKeyVGAAMXDVLNPTSK-UHFFFAOYSA-N
MW529.49 g/mol
LogP5.41
Rot. Bonds4

About 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one

1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 58007479) has the molecular formula C26H26Cl2N4O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
PubChem CID58007479
Molecular FormulaC26H26Cl2N4O2S
Molecular Weight529.49 g/mol
Exact Mass528.12
IUPAC Name1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33)
InChIKeyVGAAMXDVLNPTSK-UHFFFAOYSA-N
XLogP5.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71453054
4-[5,6-bis(4-chlorophenyl)-3-ethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
CID 71472830
4-[1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]ethyl]piperazin-2-one
CID 143692244
(5R,6S)-5,6-bis(4-chlorophenyl)-N-methyl-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 146994586
(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylazetidine-2-carboxamide
CID 143692049
carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate
CID 143692194
2-[[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 143692088
[(5R)-1-[5-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 70237292
5-(4-chlorophenyl)-3-propan-2-yl-6-[(E)-prop-1-enyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 143692153
[(2S,5R)-1-[(5R,6S)-5-(3-chloro-4-methylphenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 88967188
(2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 143691970
4-[[5,6-bis(4-chlorophenyl)-2-propyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl]oxymethyl]piperazin-2-one
CID 70940811

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one (CID 58007479) is 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one is CC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21.
What is the InChIKey of 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is VGAAMXDVLNPTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33).
What are the key properties of 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 529.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 58007479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).