N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide

C22H26N2O4S — CID 24515681

IUPACN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(CN(C(=O)CCNC(=O)CCC(=O)c2cccs2)C2CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-18-8-4-16(5-9-18)15-24(17-6-7-17)22(27)12-13-23-21(26)11-10-19(25)20-3-2-14-29-20/h2-5,8-9,14,17H,6-7,10-13,15H2,1H3,(H,23,26)
InChIKeyKYAGIRHVAYRRRH-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.42
Rot. Bonds11

About N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 24515681) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID24515681
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOc1ccc(CN(C(=O)CCNC(=O)CCC(=O)c2cccs2)C2CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-18-8-4-16(5-9-18)15-24(17-6-7-17)22(27)12-13-23-21(26)11-10-19(25)20-3-2-14-29-20/h2-5,8-9,14,17H,6-7,10-13,15H2,1H3,(H,23,26)
InChIKeyKYAGIRHVAYRRRH-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 33080763
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9299373
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51220458
5-(carbamoylamino)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]pentanamide
CID 31449017
1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
CID 9478932
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 9298690
4-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 54869898
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 60686602

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 24515681) is N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide is COc1ccc(CN(C(=O)CCNC(=O)CCC(=O)c2cccs2)C2CC2)cc1.
What is the InChIKey of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is KYAGIRHVAYRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-18-8-4-16(5-9-18)15-24(17-6-7-17)22(27)12-13-23-21(26)11-10-19(25)20-3-2-14-29-20/h2-5,8-9,14,17H,6-7,10-13,15H2,1H3,(H,23,26).
What are the key properties of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 414.53 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 24515681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).