(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H25N3O3S — CID 46580849

IUPAC(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-14(15-8-10-17(11-9-15)24-20(26)16-6-7-16)23-21(27)18-4-2-12-25(18)22(28)19-5-3-13-29-19/h3,5,8-11,13-14,16,18H,2,4,6-7,12H2,1H3,(H,23,27)(H,24,26)/t14?,18-/m0/s1
InChIKeyDIXFKFZOKIYHHD-IBYPIGCZSA-N
MW411.53 g/mol
LogP3.58
Rot. Bonds6

About (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 46580849) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID46580849
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-14(15-8-10-17(11-9-15)24-20(26)16-6-7-16)23-21(27)18-4-2-12-25(18)22(28)19-5-3-13-29-19/h3,5,8-11,13-14,16,18H,2,4,6-7,12H2,1H3,(H,23,27)(H,24,26)/t14?,18-/m0/s1
InChIKeyDIXFKFZOKIYHHD-IBYPIGCZSA-N
XLogP3.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(propanoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78887255
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
(2S)-1-(thiophene-2-carbonyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55940988
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
1-(thiophene-2-carbonyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51150537
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[4-(difluoromethylsulfanyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78773608

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 46580849) is (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DIXFKFZOKIYHHD-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(15-8-10-17(11-9-15)24-20(26)16-6-7-16)23-21(27)18-4-2-12-25(18)22(28)19-5-3-13-29-19/h3,5,8-11,13-14,16,18H,2,4,6-7,12H2,1H3,(H,23,27)(H,24,26)/t14?,18-/m0/s1.
What are the key properties of (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).