1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

C19H24N2O2S — CID 96529429

IUPAC1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCOc1ccc([C@@H]2CCN(C(=O)CCCc3csc(C)n3)C2)cc1
InChIInChI=1S/C19H24N2O2S/c1-14-20-17(13-24-14)4-3-5-19(22)21-11-10-16(12-21)15-6-8-18(23-2)9-7-15/h6-9,13,16H,3-5,10-12H2,1-2H3/t16-/m1/s1
InChIKeyKWHWUYCQQPWDMC-MRXNPFEDSA-N
MW344.48 g/mol
LogP3.80
Rot. Bonds6

About 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (PubChem CID 96529429) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
PubChem CID96529429
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCOc1ccc([C@@H]2CCN(C(=O)CCCc3csc(C)n3)C2)cc1
InChIInChI=1S/C19H24N2O2S/c1-14-20-17(13-24-14)4-3-5-19(22)21-11-10-16(12-21)15-6-8-18(23-2)9-7-15/h6-9,13,16H,3-5,10-12H2,1-2H3/t16-/m1/s1
InChIKeyKWHWUYCQQPWDMC-MRXNPFEDSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254800
1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
4-hydroxy-1-[4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 110480304
[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 99876778
1-(4-methoxypiperidin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 71931491
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119662335
2-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]morpholin-2-yl]acetic acid
CID 120527590
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120610223

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (CID 96529429) is 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is COc1ccc([C@@H]2CCN(C(=O)CCCc3csc(C)n3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The InChIKey is KWHWUYCQQPWDMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-14-20-17(13-24-14)4-3-5-19(22)21-11-10-16(12-21)15-6-8-18(23-2)9-7-15/h6-9,13,16H,3-5,10-12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one has a molecular weight of 344.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 96529429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).