(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide

C16H24N4O4S — CID 52501101

IUPAC(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N1CSC[C@@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H24N4O4S/c1-11(21)20-10-25-9-12(20)13(22)17-7-4-8-19-14(23)16(18-15(19)24)5-2-3-6-16/h12H,2-10H2,1H3,(H,17,22)(H,18,24)/t12-/m1/s1
InChIKeyPCGFUEXVHBGOCZ-GFCCVEGCSA-N
MW368.46 g/mol
LogP0.28
Rot. Bonds5

About (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52501101) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52501101
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N1CSC[C@@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H24N4O4S/c1-11(21)20-10-25-9-12(20)13(22)17-7-4-8-19-14(23)16(18-15(19)24)5-2-3-6-16/h12H,2-10H2,1H3,(H,17,22)(H,18,24)/t12-/m1/s1
InChIKeyPCGFUEXVHBGOCZ-GFCCVEGCSA-N
XLogP0.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide (CID 52501101) is (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide is CC(=O)N1CSC[C@@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PCGFUEXVHBGOCZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-11(21)20-10-25-9-12(20)13(22)17-7-4-8-19-14(23)16(18-15(19)24)5-2-3-6-16/h12H,2-10H2,1H3,(H,17,22)(H,18,24)/t12-/m1/s1.
What are the key properties of (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52501101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).