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

C18H24N6O2S — CID 71682651

IUPAC(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H24N6O2S/c1-10-13(11-7-8-20-15(22-11)18(2,3)4)27-16(21-10)23-17(26)24-9-5-6-12(24)14(19)25/h7-8,12H,5-6,9H2,1-4H3,(H2,19,25)(H,21,23,26)/t12-/m0/s1
InChIKeyLIWXQSMSAZJCQT-LBPRGKRZSA-N
MW388.50 g/mol
LogP2.69
Rot. Bonds3

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

(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 71682651) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID71682651
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H24N6O2S/c1-10-13(11-7-8-20-15(22-11)18(2,3)4)27-16(21-10)23-17(26)24-9-5-6-12(24)14(19)25/h7-8,12H,5-6,9H2,1-4H3,(H2,19,25)(H,21,23,26)/t12-/m0/s1
InChIKeyLIWXQSMSAZJCQT-LBPRGKRZSA-N
XLogP2.69
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Alpelisib
CID 56649450
(2s,3r)-N~1~-(8-Tert-Butyl-4,5-Dihydro[1,3]thiazolo[4,5-H]quinazolin-2-Yl)-3-Methylpyrrolidine-1,2-Dicarboxamide
CID 49854158
(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)-pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 75163532
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
CID 4123400
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426
(2S)-1-N-[4-methyl-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 44129200
1-(4-(4-(4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 46830768
(S)-N1-(5-(2-(Tert-butyl)pyridin-4-YL)-4-methylthiazol-2-YL)pyrrolidine-1,2-dicarboxamide
CID 46932297
(2S,4R)-1-N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-4-(dimethylamino)pyrrolidine-1,2-dicarboxamide
CID 49853846
(2R)-1-N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-2-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxamide
CID 49853953
(2S)-1-N-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-2-methylpyrrolidine-1,2-dicarboxamide
CID 49854049

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]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 71682651) is (2S)-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)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-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@H]2C(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]pyrrolidine-1,2-dicarboxamide?
The InChIKey is LIWXQSMSAZJCQT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-10-13(11-7-8-20-15(22-11)18(2,3)4)27-16(21-10)23-17(26)24-9-5-6-12(24)14(19)25/h7-8,12H,5-6,9H2,1-4H3,(H2,19,25)(H,21,23,26)/t12-/m0/s1.
What are the key properties of (2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 388.50 g/mol, XLogP of 2.69, 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]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71682651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).