N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide

C21H27N3O3S — CID 18152062

IUPACN-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)CCNC(=O)c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-27-17-8-6-16(7-9-17)18(24-12-2-3-13-24)15-23-20(25)10-11-22-21(26)19-5-4-14-28-19/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,22,26)(H,23,25)
InChIKeyVWYAJKAFGIRVDK-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.83
Rot. Bonds9

About N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 18152062) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID18152062
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)CCNC(=O)c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-27-17-8-6-16(7-9-17)18(24-12-2-3-13-24)15-23-20(25)10-11-22-21(26)19-5-4-14-28-19/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,22,26)(H,23,25)
InChIKeyVWYAJKAFGIRVDK-UHFFFAOYSA-N
XLogP2.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 17014765
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
N-[3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 40898083
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 24544210
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110301837
N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 47016694
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119829533
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 16620946
N-[3-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 35047582

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide (CID 18152062) is N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide is COc1ccc(C(CNC(=O)CCNC(=O)c2cccs2)N2CCCC2)cc1.
What is the InChIKey of N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is VWYAJKAFGIRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-17-8-6-16(7-9-17)18(24-12-2-3-13-24)15-23-20(25)10-11-22-21(26)19-5-4-14-28-19/h4-9,14,18H,2-3,10-13,15H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 18152062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).