(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide

C13H17N5O4S — CID 95152978

IUPAC(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CSCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H17N5O4S/c19-12(6-16-4-3-11(15-16)18(21)22)17-8-23-7-10(17)13(20)14-5-9-1-2-9/h3-4,9-10H,1-2,5-8H2,(H,14,20)/t10-/m1/s1
InChIKeySAGCQRNHCBZMFR-SNVBAGLBSA-N
MW339.38 g/mol
LogP0.22
Rot. Bonds6

About (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 95152978) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide
PubChem CID95152978
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CSCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H17N5O4S/c19-12(6-16-4-3-11(15-16)18(21)22)17-8-23-7-10(17)13(20)14-5-9-1-2-9/h3-4,9-10H,1-2,5-8H2,(H,14,20)/t10-/m1/s1
InChIKeySAGCQRNHCBZMFR-SNVBAGLBSA-N
XLogP0.22
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide (CID 95152978) is (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide is O=C(NCC1CC1)[C@H]1CSCN1C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is SAGCQRNHCBZMFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5O4S/c19-12(6-16-4-3-11(15-16)18(21)22)17-8-23-7-10(17)13(20)14-5-9-1-2-9/h3-4,9-10H,1-2,5-8H2,(H,14,20)/t10-/m1/s1.
What are the key properties of (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95152978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).