(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide

C16H19N3O4S — CID 95271806

IUPAC(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1cc(C(=O)N2CSC[C@@H]2C(=O)NCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-10-6-12(4-5-13(10)19(22)23)16(21)18-9-24-8-14(18)15(20)17-7-11-2-3-11/h4-6,11,14H,2-3,7-9H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyLZIOCGVINOJKKW-CQSZACIVSA-N
MW349.41 g/mol
LogP1.94
Rot. Bonds5

About (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide

(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 95271806) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID95271806
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1cc(C(=O)N2CSC[C@@H]2C(=O)NCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-10-6-12(4-5-13(10)19(22)23)16(21)18-9-24-8-14(18)15(20)17-7-11-2-3-11/h4-6,11,14H,2-3,7-9H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyLZIOCGVINOJKKW-CQSZACIVSA-N
XLogP1.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4R)-N-(cyclopropylmethyl)-3-(9H-fluorene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97211446
(4S)-N-(cyclopropylmethyl)-3-[2-(3-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 95152978
(4S)-N-(cyclopropylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 95152524
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120654300
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
CID 16895526
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
(4R)-N-(cyclopropylmethyl)-3-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 95154537
(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 31993614
(4R)-3-(4-fluoro-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144842
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide (CID 95271806) is (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide is Cc1cc(C(=O)N2CSC[C@@H]2C(=O)NCC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is LZIOCGVINOJKKW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10-6-12(4-5-13(10)19(22)23)16(21)18-9-24-8-14(18)15(20)17-7-11-2-3-11/h4-6,11,14H,2-3,7-9H2,1H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide?
(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95271806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).