N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide

C22H21N3OS — CID 10926896

IUPACN-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
InChIInChI=1S/C22H21N3OS/c26-22(20-11-6-14-27-20)23-13-12-17-15-24-21(16-7-2-1-3-8-16)18-9-4-5-10-19(18)25-17/h1-11,14,17,25H,12-13,15H2,(H,23,26)
InChIKeyVAIUHFYOMQHXGV-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.20
Rot. Bonds5

About N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide

N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 10926896) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID10926896
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
InChIInChI=1S/C22H21N3OS/c26-22(20-11-6-14-27-20)23-13-12-17-15-24-21(16-7-2-1-3-8-16)18-9-4-5-10-19(18)25-17/h1-11,14,17,25H,12-13,15H2,(H,23,26)
InChIKeyVAIUHFYOMQHXGV-UHFFFAOYSA-N
XLogP4.20
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide (CID 10926896) is N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide is O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1.
What is the InChIKey of N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is VAIUHFYOMQHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-22(20-11-6-14-27-20)23-13-12-17-15-24-21(16-7-2-1-3-8-16)18-9-4-5-10-19(18)25-17/h1-11,14,17,25H,12-13,15H2,(H,23,26).
What are the key properties of N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide?
N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 10926896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).