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

C20H30N6O3S — CID 87307425

IUPAC3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
SMILESCc1nc(NC(=O)NCCC(=O)NC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C20H30N6O3S/c1-12-15(13-7-9-21-16(24-13)19(2,3)4)30-18(23-12)25-17(29)22-10-8-14(28)26-20(5,6)11-27/h7,9,27H,8,10-11H2,1-6H3,(H,26,28)(H2,22,23,25,29)
InChIKeyWPZXGCKWWRTWLA-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.60
Rot. Bonds7

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

3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide (PubChem CID 87307425) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
PubChem CID87307425
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC Name3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
SMILESCc1nc(NC(=O)NCCC(=O)NC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C20H30N6O3S/c1-12-15(13-7-9-21-16(24-13)19(2,3)4)30-18(23-12)25-17(29)22-10-8-14(28)26-20(5,6)11-27/h7,9,27H,8,10-11H2,1-6H3,(H,26,28)(H2,22,23,25,29)
InChIKeyWPZXGCKWWRTWLA-UHFFFAOYSA-N
XLogP2.60
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 87307202
1-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87306595
N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-oxopentanamide
CID 11336940
ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 87307679
(2S)-1-N-[5-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 134149428
(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 42646248
N-[4-methyl-5-[2-(2-methylbutan-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91284431
(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42644600
(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
1-[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 151755824
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108530022
4-tert-butyl-N-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]benzamide
CID 110878328

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-(1-hydroxy-2-methylpropan-2-yl)propanamide?
The IUPAC name of 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) is 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide.
What is the SMILES notation for 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide?
The canonical SMILES for 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide is Cc1nc(NC(=O)NCCC(=O)NC(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-(1-hydroxy-2-methylpropan-2-yl)propanamide?
The InChIKey is WPZXGCKWWRTWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-12-15(13-7-9-21-16(24-13)19(2,3)4)30-18(23-12)25-17(29)22-10-8-14(28)26-20(5,6)11-27/h7,9,27H,8,10-11H2,1-6H3,(H,26,28)(H2,22,23,25,29).
What are the key properties of 3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide?
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide has a molecular weight of 434.57 g/mol, XLogP of 2.60, 7 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-(1-hydroxy-2-methylpropan-2-yl)propanamide is sourced from PubChem (CID 87307425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).