(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C23H23N3O4S — CID 55938908

IUPAC(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OCc1cccnc1
InChIInChI=1S/C23H23N3O4S/c1-29-19-9-8-17(13-20(19)30-15-16-5-2-10-24-14-16)25-22(27)18-6-3-11-26(18)23(28)21-7-4-12-31-21/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyMLAVHKZQUQOQSB-SFHVURJKSA-N
MW437.52 g/mol
LogP3.97
Rot. Bonds7

About (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55938908) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55938908
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OCc1cccnc1
InChIInChI=1S/C23H23N3O4S/c1-29-19-9-8-17(13-20(19)30-15-16-5-2-10-24-14-16)25-22(27)18-6-3-11-26(18)23(28)21-7-4-12-31-21/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyMLAVHKZQUQOQSB-SFHVURJKSA-N
XLogP3.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-acetyl-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]pyrrolidine-2-carboxamide
CID 51942540
1-benzyl-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]piperidine-3-carboxamide
CID 60563088
(2R)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 38625488
N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78876209
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-(3,5-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17406462
1-(benzenesulfonyl)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]piperidine-3-carboxamide
CID 46480295
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
(2S)-N-[4-(1,3-thiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9114837
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55938908) is (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OCc1cccnc1.
What is the InChIKey of (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is MLAVHKZQUQOQSB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-19-9-8-17(13-20(19)30-15-16-5-2-10-24-14-16)25-22(27)18-6-3-11-26(18)23(28)21-7-4-12-31-21/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).