N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H23N3OS — CID 46337013

IUPACN-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2C1c1cccs1
InChIInChI=1S/C22H23N3OS/c26-22(23-17-8-2-3-9-17)25-15-16-7-1-4-10-18(16)24-13-5-11-19(24)21(25)20-12-6-14-27-20/h1,4-7,10-14,17,21H,2-3,8-9,15H2,(H,23,26)
InChIKeyOFPLFBWRSKLSLG-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.10
Rot. Bonds2

About N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337013) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337013
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2C1c1cccs1
InChIInChI=1S/C22H23N3OS/c26-22(23-17-8-2-3-9-17)25-15-16-7-1-4-10-18(16)24-13-5-11-19(24)21(25)20-12-6-14-27-20/h1,4-7,10-14,17,21H,2-3,8-9,15H2,(H,23,26)
InChIKeyOFPLFBWRSKLSLG-UHFFFAOYSA-N
XLogP5.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337013) is N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2C1c1cccs1.
What is the InChIKey of N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is OFPLFBWRSKLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c26-22(23-17-8-2-3-9-17)25-15-16-7-1-4-10-18(16)24-13-5-11-19(24)21(25)20-12-6-14-27-20/h1,4-7,10-14,17,21H,2-3,8-9,15H2,(H,23,26).
What are the key properties of N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).