2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide

C24H24N4O2S2 — CID 92733110

IUPAC2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1cccs1
InChIInChI=1S/C24H24N4O2S2/c1-24(2)12-16-21(18(29)13-24)22(19-8-5-10-31-19)28(17-7-4-3-6-15(17)26-16)14-20(30)27-23-25-9-11-32-23/h3-11,22,26H,12-14H2,1-2H3,(H,25,27,30)/t22-/m0/s1
InChIKeyRISIXZIJKNSQDZ-QFIPXVFZSA-N
MW464.62 g/mol
LogP5.46
Rot. Bonds4

About 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 92733110) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID92733110
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC Name2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1cccs1
InChIInChI=1S/C24H24N4O2S2/c1-24(2)12-16-21(18(29)13-24)22(19-8-5-10-31-19)28(17-7-4-3-6-15(17)26-16)14-20(30)27-23-25-9-11-32-23/h3-11,22,26H,12-14H2,1-2H3,(H,25,27,30)/t22-/m0/s1
InChIKeyRISIXZIJKNSQDZ-QFIPXVFZSA-N
XLogP5.46
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46367015
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
(6S)-N-cyclopentyl-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732932
(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719661
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732799
2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055167
N-cycloheptyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503273
N-cycloheptyl-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503272
(6S)-N-(2,4-dimethylphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732919

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 92733110) is 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1cccs1.
What is the InChIKey of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RISIXZIJKNSQDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-24(2)12-16-21(18(29)13-24)22(19-8-5-10-31-19)28(17-7-4-3-6-15(17)26-16)14-20(30)27-23-25-9-11-32-23/h3-11,22,26H,12-14H2,1-2H3,(H,25,27,30)/t22-/m0/s1.
What are the key properties of 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 464.62 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 92733110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).