N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide

C20H25N3O2S — CID 38165800

IUPACN-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C20H25N3O2S/c24-19(9-11-21-20(25)16-10-14-26-15-16)22-17-7-3-4-8-18(17)23-12-5-1-2-6-13-23/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,21,25)(H,22,24)
InChIKeyMPMQDNBPWXOMHB-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.89
Rot. Bonds6

About N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 38165800) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID38165800
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C20H25N3O2S/c24-19(9-11-21-20(25)16-10-14-26-15-16)22-17-7-3-4-8-18(17)23-12-5-1-2-6-13-23/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,21,25)(H,22,24)
InChIKeyMPMQDNBPWXOMHB-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide (CID 38165800) is N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide is O=C(CCNC(=O)c1ccsc1)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is MPMQDNBPWXOMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-19(9-11-21-20(25)16-10-14-26-15-16)22-17-7-3-4-8-18(17)23-12-5-1-2-6-13-23/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,21,25)(H,22,24).
What are the key properties of N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 38165800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).