(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide

C17H16ClN3O2S2 — CID 98475610

IUPAC(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)[C@@H](C#N)C(=O)NC1CCCC1
InChIInChI=1S/C17H16ClN3O2S2/c1-9-15(25-17(20-9)12-6-7-13(18)24-12)14(22)11(8-19)16(23)21-10-4-2-3-5-10/h6-7,10-11H,2-5H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyZNGUVQPWLCXEBG-LLVKDONJSA-N
MW393.92 g/mol
LogP4.21
Rot. Bonds5

About (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide

(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide (PubChem CID 98475610) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide
PubChem CID98475610
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)[C@@H](C#N)C(=O)NC1CCCC1
InChIInChI=1S/C17H16ClN3O2S2/c1-9-15(25-17(20-9)12-6-7-13(18)24-12)14(22)11(8-19)16(23)21-10-4-2-3-5-10/h6-7,10-11H,2-5H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyZNGUVQPWLCXEBG-LLVKDONJSA-N
XLogP4.21
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-methyl-3-oxopropanamide
CID 98465541
2-(5-chlorothiophen-2-yl)-4-methyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119450424
2-(5-chlorothiophen-2-yl)-4-methyl-N-[(9S)-6-oxaspiro[4.5]decan-9-yl]-1,3-thiazole-5-carboxamide
CID 164632096
[(3R)-1-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]urea
CID 97249017
2-(5-chlorothiophen-2-yl)-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119510760
methyl 2-[[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetate
CID 60609906
[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119622366
N-[1-(aminomethyl)cyclopentyl]-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119565568
(2R)-2-cyano-N-cyclohexyl-3-(3,5-dichlorophenyl)-3-oxopropanamide
CID 98431549
N-cyclododecyl-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788187
2-(5-chlorothiophen-2-yl)-4-methyl-N-(2-piperidin-3-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119555874
2-cyano-N-cyclohexyl-3-(4-fluorophenyl)-3-oxopropanamide
CID 51086390

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide?
The IUPAC name of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide (CID 98475610) is (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide.
What is the SMILES notation for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide?
The canonical SMILES for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)[C@@H](C#N)C(=O)NC1CCCC1.
What is the InChIKey of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide?
The InChIKey is ZNGUVQPWLCXEBG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-9-15(25-17(20-9)12-6-7-13(18)24-12)14(22)11(8-19)16(23)21-10-4-2-3-5-10/h6-7,10-11H,2-5H2,1H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide?
(2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide has a molecular weight of 393.92 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-cyano-N-cyclopentyl-3-oxopropanamide is sourced from PubChem (CID 98475610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).