N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C21H24N4O2S — CID 38283315

IUPACN-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H24N4O2S/c26-19(9-13-25-15-22-20-16(21(25)27)10-14-28-20)23-17-7-3-4-8-18(17)24-11-5-1-2-6-12-24/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,23,26)
InChIKeyDYKMTBVRPBUOGX-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 38283315) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID38283315
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H24N4O2S/c26-19(9-13-25-15-22-20-16(21(25)27)10-14-28-20)23-17-7-3-4-8-18(17)24-11-5-1-2-6-12-24/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,23,26)
InChIKeyDYKMTBVRPBUOGX-UHFFFAOYSA-N
XLogP3.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 55482148
N-[2-(azepan-1-yl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38166568
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 99171777
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29493828
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26065396
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724893
N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111446065
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
N-[2-(azepan-1-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 38282948
[2-oxo-2-(2-phenylanilino)ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46508156

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 38283315) is N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is DYKMTBVRPBUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-19(9-13-25-15-22-20-16(21(25)27)10-14-28-20)23-17-7-3-4-8-18(17)24-11-5-1-2-6-12-24/h3-4,7-8,10,14-15H,1-2,5-6,9,11-13H2,(H,23,26).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 38283315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).