(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

C14H19N3O4S — CID 95129571

IUPAC(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)CSC1=O)[C@H]1CC(=O)N(CC2CC2)C1
InChIInChI=1S/C14H19N3O4S/c18-11-5-10(7-16(11)6-9-1-2-9)13(20)15-3-4-17-12(19)8-22-14(17)21/h9-10H,1-8H2,(H,15,20)/t10-/m0/s1
InChIKeyNNAOKLUYBWRBQQ-JTQLQIEISA-N
MW325.39 g/mol
LogP0.06
Rot. Bonds6

About (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 95129571) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID95129571
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)CSC1=O)[C@H]1CC(=O)N(CC2CC2)C1
InChIInChI=1S/C14H19N3O4S/c18-11-5-10(7-16(11)6-9-1-2-9)13(20)15-3-4-17-12(19)8-22-14(17)21/h9-10H,1-8H2,(H,15,20)/t10-/m0/s1
InChIKeyNNAOKLUYBWRBQQ-JTQLQIEISA-N
XLogP0.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 51984111
1-(cyclopropylmethyl)-N-(3-methyl-2-propan-2-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 102914550
1-(cyclopropylmethyl)-N-(2,3-dihydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 66170080
1-(cyclopropylmethyl)-N-(2-hydroxy-4-methylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 103771016
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]oxyacetic acid
CID 63914040
N-(2-amino-2-oxoethoxy)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 112550437
3-[[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]pentanoic acid
CID 81063469
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
2-cyano-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 22689011
1-(cyclopropylmethyl)-5-oxo-N-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 43429828
methyl 2-[[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoate
CID 94094068
1-(cyclopropylmethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 104630050

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 95129571) is (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCN1C(=O)CSC1=O)[C@H]1CC(=O)N(CC2CC2)C1.
What is the InChIKey of (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NNAOKLUYBWRBQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4S/c18-11-5-10(7-16(11)6-9-1-2-9)13(20)15-3-4-17-12(19)8-22-14(17)21/h9-10H,1-8H2,(H,15,20)/t10-/m0/s1.
What are the key properties of (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclopropylmethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).