3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

C21H32N6O3S — CID 87307202

IUPAC3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
SMILESCc1nc(NC(=O)NCCC(=O)NCC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C21H32N6O3S/c1-13-16(14-7-9-22-17(26-14)20(2,3)4)31-19(25-13)27-18(30)23-10-8-15(29)24-11-21(5,6)12-28/h7,9,28H,8,10-12H2,1-6H3,(H,24,29)(H2,23,25,27,30)
InChIKeyBAJKZVVVNNGGGM-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.85
Rot. Bonds8

About 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide (PubChem CID 87307202) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide.

Molecular Properties

Compound Name3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
PubChem CID87307202
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC Name3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
SMILESCc1nc(NC(=O)NCCC(=O)NCC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C21H32N6O3S/c1-13-16(14-7-9-22-17(26-14)20(2,3)4)31-19(25-13)27-18(30)23-10-8-15(29)24-11-21(5,6)12-28/h7,9,28H,8,10-12H2,1-6H3,(H,24,29)(H2,23,25,27,30)
InChIKeyBAJKZVVVNNGGGM-UHFFFAOYSA-N
XLogP2.85
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]azetidine-1,2-dicarboxamide
CID 57748162
(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
(2S)-1-N-[4-methyl-5-[2-(1-methylcyclopropyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293676
(2S)-1-N-[4-methyl-5-(2-propan-2-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293715
(2S)-1-N-[5-[2-(diethylamino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293740
(2S)-1-N-[5-(2-cyclobutylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293763
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71682651
(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 42643633
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 42646254
(2R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxamide
CID 57748112
(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxamide
CID 57748125
1-N-[5-(2-tert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 91801267

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The IUPAC name of 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide (CID 87307202) is 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide.
What is the SMILES notation for 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The canonical SMILES for 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide is Cc1nc(NC(=O)NCCC(=O)NCC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
The InChIKey is BAJKZVVVNNGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-13-16(14-7-9-22-17(26-14)20(2,3)4)31-19(25-13)27-18(30)23-10-8-15(29)24-11-21(5,6)12-28/h7,9,28H,8,10-12H2,1-6H3,(H,24,29)(H2,23,25,27,30).
What are the key properties of 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide?
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide has a molecular weight of 448.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide is sourced from PubChem (CID 87307202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).