2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C21H30N4O3S — CID 1199747

IUPAC2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)N(Cc2nc(C(=O)NCCC(C)C)cs2)C(C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-14(2)10-11-22-20(26)18-13-29-19(24-18)12-25(15(3)4)21(27)23-16-6-8-17(28-5)9-7-16/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyMCWWKKSLPJZEOC-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.37
Rot. Bonds9

About 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 1199747) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID1199747
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)N(Cc2nc(C(=O)NCCC(C)C)cs2)C(C)C)cc1
InChIInChI=1S/C21H30N4O3S/c1-14(2)10-11-22-20(26)18-13-29-19(24-18)12-25(15(3)4)21(27)23-16-6-8-17(28-5)9-7-16/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyMCWWKKSLPJZEOC-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5133696
N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
3-(4-methoxyphenyl)-1-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199713
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199385
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 1199747) is 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1ccc(NC(=O)N(Cc2nc(C(=O)NCCC(C)C)cs2)C(C)C)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MCWWKKSLPJZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14(2)10-11-22-20(26)18-13-29-19(24-18)12-25(15(3)4)21(27)23-16-6-8-17(28-5)9-7-16/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).