[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

C24H25ClN2OS — CID 127038817

IUPAC[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C24H25ClN2OS/c1-15-6-4-7-19(12-15)23-22(26-17(3)29-23)24(28)27-11-5-8-20(27)13-18-10-9-16(2)21(25)14-18/h4,6-7,9-10,12,14,20H,5,8,11,13H2,1-3H3/t20-/m0/s1
InChIKeyBMSNSFNLDHKCKW-FQEVSTJZSA-N
MW425.00 g/mol
LogP6.24
Rot. Bonds4

About [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127038817) has the molecular formula C24H25ClN2OS and a molecular weight of 425.00 g/mol. Its IUPAC name is [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127038817
Molecular FormulaC24H25ClN2OS
Molecular Weight425.00 g/mol
Exact Mass424.14
IUPAC Name[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C24H25ClN2OS/c1-15-6-4-7-19(12-15)23-22(26-17(3)29-23)24(28)27-11-5-8-20(27)13-18-10-9-16(2)21(25)14-18/h4,6-7,9-10,12,14,20H,5,8,11,13H2,1-3H3/t20-/m0/s1
InChIKeyBMSNSFNLDHKCKW-FQEVSTJZSA-N
XLogP6.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 127038817) is [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is BMSNSFNLDHKCKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClN2OS/c1-15-6-4-7-19(12-15)23-22(26-17(3)29-23)24(28)27-11-5-8-20(27)13-18-10-9-16(2)21(25)14-18/h4,6-7,9-10,12,14,20H,5,8,11,13H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 425.00 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127038817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).