N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C20H27N3O2S — CID 99787549

IUPACN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C20H27N3O2S/c1-14(18(24)22-20(2,3)4)23(5)19(25)16-13-26-17(21-16)12-11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyKIHJWKOMJKGDBL-AWEZNQCLSA-N
MW373.52 g/mol
LogP3.30
Rot. Bonds6

About N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 99787549) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID99787549
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C20H27N3O2S/c1-14(18(24)22-20(2,3)4)23(5)19(25)16-13-26-17(21-16)12-11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyKIHJWKOMJKGDBL-AWEZNQCLSA-N
XLogP3.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 111479812
N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783040
1-ethyl-1-methyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]urea
CID 71923156
(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
CID 98361164
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-(2-aminoethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618164
2-(2-aminoethyl)-N-methyl-N-(1-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 66388715
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-(2-phenylethyl)-4-propan-2-yl-1,3-thiazole
CID 115618223
N-[(2-methoxyphenyl)methyl]-2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389773
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052215

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 99787549) is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide is C[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1csc(CCc2ccccc2)n1.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KIHJWKOMJKGDBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14(18(24)22-20(2,3)4)23(5)19(25)16-13-26-17(21-16)12-11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 99787549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).