2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole

C14H16N4O2S — CID 125138200

IUPAC2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole
SMILESCc1nc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(C)n2)cs1
InChIInChI=1S/C14H16N4O2S/c1-9-12(18(19)20)5-6-14(15-9)17-7-3-4-13(17)11-8-21-10(2)16-11/h5-6,8,13H,3-4,7H2,1-2H3/t13-/m0/s1
InChIKeyXODOCISEDRRMLM-ZDUSSCGKSA-N
MW304.38 g/mol
LogP3.40
Rot. Bonds3

About 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole

2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 125138200) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole
PubChem CID125138200
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole
SMILESCc1nc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(C)n2)cs1
InChIInChI=1S/C14H16N4O2S/c1-9-12(18(19)20)5-6-14(15-9)17-7-3-4-13(17)11-8-21-10(2)16-11/h5-6,8,13H,3-4,7H2,1-2H3/t13-/m0/s1
InChIKeyXODOCISEDRRMLM-ZDUSSCGKSA-N
XLogP3.40
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 125138190
2-methyl-6-[2-(3-methylbutyl)pyrrolidin-1-yl]-3-nitropyridine
CID 133377010
4-[[(2R)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]morpholine
CID 99714262
4-[(2R)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-methyl-1,3-thiazole
CID 167992321
4-[(2R)-1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-2-methyl-1,3-thiazole
CID 125138191
4-[6-[(2S)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]pyrimidin-4-yl]thiomorpholine
CID 100651914
[3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 102787157
[1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 75482703
N-[2-[(2R)-1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 125131310
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
4-[(2S)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-1,3-thiazol-2-amine
CID 95829363
4-[(2R)-1-(4-methyl-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazol-2-amine
CID 169049294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole (CID 125138200) is 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole is Cc1nc([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(C)n2)cs1.
What is the InChIKey of 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is XODOCISEDRRMLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-12(18(19)20)5-6-14(15-9)17-7-3-4-13(17)11-8-21-10(2)16-11/h5-6,8,13H,3-4,7H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole?
2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 304.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2S)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 125138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).