(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane

C39H53N9O5S2 — CID 163884344

IUPAC(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane
SMILESC.Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C)c1.Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C19H25N5O2S.C19H24N4O3S.CH4/c1-11-15(12-7-8-21-14(10-12)19(2,3)4)27-17(22-11)23-18(26)24-9-5-6-13(24)16(20)25;1-11-15(12-7-8-20-14(10-12)19(2,3)4)27-17(21-11)22-18(26)23-9-5-6-13(23)16(24)25;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,20,25)(H,22,23,26);7-8,10,13H,5-6,9H2,1-4H3,(H,24,25)(H,21,22,26);1H4/t2*13-;/m00./s1
InChIKeyPWAWKVQNSDJIMP-DHHADUQMSA-N
MW792.05 g/mol
LogP7.82
Rot. Bonds6

About (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane

(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane (PubChem CID 163884344) has the molecular formula C39H53N9O5S2 and a molecular weight of 792.05 g/mol. Its IUPAC name is (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane.

Molecular Properties

Compound Name(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane
PubChem CID163884344
Molecular FormulaC39H53N9O5S2
Molecular Weight792.05 g/mol
Exact Mass791.36
IUPAC Name(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane
SMILESC.Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C)c1.Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C19H25N5O2S.C19H24N4O3S.CH4/c1-11-15(12-7-8-21-14(10-12)19(2,3)4)27-17(22-11)23-18(26)24-9-5-6-13(24)16(20)25;1-11-15(12-7-8-20-14(10-12)19(2,3)4)27-17(21-11)22-18(26)23-9-5-6-13(23)16(24)25;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,20,25)(H,22,23,26);7-8,10,13H,5-6,9H2,1-4H3,(H,24,25)(H,21,22,26);1H4/t2*13-;/m00./s1
InChIKeyPWAWKVQNSDJIMP-DHHADUQMSA-N
XLogP7.82
TPSA196.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.05
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N1-(5-(2-(Tert-butyl)pyridin-4-YL)-4-methylthiazol-2-YL)pyrrolidine-1,2-dicarboxamide
CID 46932297
Alpelisib Carboxylic Acid
CID 131842331
(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71682652
(2R)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71682654
(3R,5S)-5-carbamoyl-1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 148842488
1-[[4-Methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 156861546
1-imidazol-1-yl-2-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]ethanone;(2S)-1-[2-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]acetyl]pyrrolidine-2-carboxamide;(2S)-pyrrolidine-2-carboxamide
CID 161999374
2-[4-[2-[(2-Carbamoylpyrrolidine-1-carbonyl)amino]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoic acid
CID 178254634
(2S)-2-carbamoyl-1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 91827699
Methyl ((4-methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)carbamoyl)-L-prolinate
CID 169444085
1-{6-[3-(2-Pyridin-4-yl-thiazol-4-yl)ureido]-pyridin-2-ylmethyl}-pyrrolidine-2-carboxylic acid
CID 18771728
(2S)-1-N-[5-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293725

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane?
The IUPAC name of (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane (CID 163884344) is (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane.
What is the SMILES notation for (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane?
The canonical SMILES for (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane is C.Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C)c1.Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane?
The InChIKey is PWAWKVQNSDJIMP-DHHADUQMSA-N. The full InChI is InChI=1S/C19H25N5O2S.C19H24N4O3S.CH4/c1-11-15(12-7-8-21-14(10-12)19(2,3)4)27-17(22-11)23-18(26)24-9-5-6-13(24)16(20)25;1-11-15(12-7-8-20-14(10-12)19(2,3)4)27-17(21-11)22-18(26)23-9-5-6-13(23)16(24)25;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,20,25)(H,22,23,26);7-8,10,13H,5-6,9H2,1-4H3,(H,24,25)(H,21,22,26);1H4/t2*13-;/m00./s1.
What are the key properties of (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane?
(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane has a molecular weight of 792.05 g/mol, XLogP of 7.82, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid;(2S)-1-N-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;methane is sourced from PubChem (CID 163884344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).