(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C25H30N6O2S — CID 42644600

IUPAC(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@]2(Cc2ccccc2)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C25H30N6O2S/c1-16-19(18-11-13-27-21(29-18)24(2,3)4)34-22(28-16)30-23(33)31-14-8-12-25(31,20(26)32)15-17-9-6-5-7-10-17/h5-7,9-11,13H,8,12,14-15H2,1-4H3,(H2,26,32)(H,28,30,33)/t25-/m0/s1
InChIKeyLEPSTKIHMXBPSO-VWLOTQADSA-N
MW478.62 g/mol
LogP4.30
Rot. Bonds5

About (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42644600) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID42644600
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@]2(Cc2ccccc2)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C25H30N6O2S/c1-16-19(18-11-13-27-21(29-18)24(2,3)4)34-22(28-16)30-23(33)31-14-8-12-25(31,20(26)32)15-17-9-6-5-7-10-17/h5-7,9-11,13H,8,12,14-15H2,1-4H3,(H2,26,32)(H,28,30,33)/t25-/m0/s1
InChIKeyLEPSTKIHMXBPSO-VWLOTQADSA-N
XLogP4.30
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 42646248
(2S)-2-methyl-1-N-[4-methyl-5-[2-[methyl(propyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42644364
(2S)-1-N-[5-[2-[(4-methoxyphenoxy)methyl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 42647217
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-oxopentanamide
CID 11336940
1-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87306595
(2S)-1-N-[5-[2-[[(Z)-2-aminoethenyl]-ethenylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 89170250
2-methyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 74836055
ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 87307679
(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
N-[4-methyl-5-[2-(2-methylbutan-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91284431
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 87307425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42644600) is (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@]2(Cc2ccccc2)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is LEPSTKIHMXBPSO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-16-19(18-11-13-27-21(29-18)24(2,3)4)34-22(28-16)30-23(33)31-14-8-12-25(31,20(26)32)15-17-9-6-5-7-10-17/h5-7,9-11,13H,8,12,14-15H2,1-4H3,(H2,26,32)(H,28,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42644600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).