(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C19H25N3O3S2 — CID 56558184

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-13(2)19-21-15(12-26-19)11-20-18(23)17-5-4-10-22(17)27(24,25)16-8-6-14(3)7-9-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyMSDUXLSHRORVSR-KRWDZBQOSA-N
MW407.56 g/mol
LogP3.04
Rot. Bonds6

About (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56558184) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID56558184
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2csc(C(C)C)n2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-13(2)19-21-15(12-26-19)11-20-18(23)17-5-4-10-22(17)27(24,25)16-8-6-14(3)7-9-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyMSDUXLSHRORVSR-KRWDZBQOSA-N
XLogP3.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-acetylphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 46385719
1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554182
(2R)-1-(4-ethoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50829110
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50831293
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 75554209
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577
(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40696797
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(3-chlorophenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554214
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
(2S)-1-(4-methylphenyl)sulfonyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 46680103

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 56558184) is (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2csc(C(C)C)n2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MSDUXLSHRORVSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-13(2)19-21-15(12-26-19)11-20-18(23)17-5-4-10-22(17)27(24,25)16-8-6-14(3)7-9-16/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56558184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).