N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide

C32H29N3O2S — CID 69152435

IUPACN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)C2CC=CC3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H29N3O2S/c36-31(29-12-6-9-24-19-33-20-26-21-38-18-17-35(26)30(24)29)23-13-15-25(16-14-23)34-32(37)28-11-5-4-10-27(28)22-7-2-1-3-8-22/h1-11,13-16,19-20,29-30,33H,12,17-18,21H2,(H,34,37)
InChIKeySVJMVPQSIRDSSG-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.11
Rot. Bonds5

About N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide

N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 69152435) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID69152435
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC NameN-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)C2CC=CC3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H29N3O2S/c36-31(29-12-6-9-24-19-33-20-26-21-38-18-17-35(26)30(24)29)23-13-15-25(16-14-23)34-32(37)28-11-5-4-10-27(28)22-7-2-1-3-8-22/h1-11,13-16,19-20,29-30,33H,12,17-18,21H2,(H,34,37)
InChIKeySVJMVPQSIRDSSG-UHFFFAOYSA-N
XLogP6.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide (CID 69152435) is N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)C2CC=CC3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is SVJMVPQSIRDSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2S/c36-31(29-12-6-9-24-19-33-20-26-21-38-18-17-35(26)30(24)29)23-13-15-25(16-14-23)34-32(37)28-11-5-4-10-27(28)22-7-2-1-3-8-22/h1-11,13-16,19-20,29-30,33H,12,17-18,21H2,(H,34,37).
What are the key properties of N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide?
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 519.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 69152435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).