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

C19H26N6O2S — CID 42646254

IUPAC(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C19H26N6O2S/c1-11-13(12-7-9-21-15(23-12)18(2,3)4)28-16(22-11)24-17(27)25-10-6-8-19(25,5)14(20)26/h7,9H,6,8,10H2,1-5H3,(H2,20,26)(H,22,24,27)/t19-/m0/s1
InChIKeyKROVLUADVDMTGS-IBGZPJMESA-N
MW402.52 g/mol
LogP3.08
Rot. Bonds3

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

(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 42646254) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
PubChem CID42646254
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C19H26N6O2S/c1-11-13(12-7-9-21-15(23-12)18(2,3)4)28-16(22-11)24-17(27)25-10-6-8-19(25,5)14(20)26/h7,9H,6,8,10H2,1-5H3,(H2,20,26)(H,22,24,27)/t19-/m0/s1
InChIKeyKROVLUADVDMTGS-IBGZPJMESA-N
XLogP3.08
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (CID 42646254) is (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is KROVLUADVDMTGS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-11-13(12-7-9-21-15(23-12)18(2,3)4)28-16(22-11)24-17(27)25-10-6-8-19(25,5)14(20)26/h7,9H,6,8,10H2,1-5H3,(H2,20,26)(H,22,24,27)/t19-/m0/s1.
What are the key properties of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42646254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).