(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide

C21H30N4O3S — CID 95766947

IUPAC(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
SMILESCCCC[C@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C21H30N4O3S/c1-2-3-9-18(23-19(26)13-25-15-29-14-20(25)27)21(28)22-16-7-6-8-17(12-16)24-10-4-5-11-24/h6-8,12,18H,2-5,9-11,13-15H2,1H3,(H,22,28)(H,23,26)/t18-/m0/s1
InChIKeyRSOLSQSTBPGUMO-SFHVURJKSA-N
MW418.56 g/mol
LogP2.43
Rot. Bonds9

About (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide

(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide (PubChem CID 95766947) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
PubChem CID95766947
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
SMILESCCCC[C@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C21H30N4O3S/c1-2-3-9-18(23-19(26)13-25-15-29-14-20(25)27)21(28)22-16-7-6-8-17(12-16)24-10-4-5-11-24/h6-8,12,18H,2-5,9-11,13-15H2,1H3,(H,22,28)(H,23,26)/t18-/m0/s1
InChIKeyRSOLSQSTBPGUMO-SFHVURJKSA-N
XLogP2.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(methylamino)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 120704211
2-[3-(3-fluorophenyl)propanoylamino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 60622642
4-(2-oxopyrrolidin-1-yl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 60622222
N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride
CID 119872938
2-oxo-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]-6-phenyl-1H-pyridine-3-carboxamide
CID 60622370
6-chloro-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]pyridine-3-carboxamide
CID 60622282
3-(methylsulfamoyl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 47093383
2-(furan-2-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 119107045
2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide;dihydrochloride
CID 119872864
5-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 104684218
2-[(2-pyrrolidin-2-ylacetyl)amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 119872875
N-[3-oxo-3-[[1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86878307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide?
The IUPAC name of (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide (CID 95766947) is (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide.
What is the SMILES notation for (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide?
The canonical SMILES for (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide is CCCC[C@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide?
The InChIKey is RSOLSQSTBPGUMO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-2-3-9-18(23-19(26)13-25-15-29-14-20(25)27)21(28)22-16-7-6-8-17(12-16)24-10-4-5-11-24/h6-8,12,18H,2-5,9-11,13-15H2,1H3,(H,22,28)(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide?
(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide has a molecular weight of 418.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide is sourced from PubChem (CID 95766947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).