N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

C19H25ClN4O2S — CID 1199385

IUPACN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C19H25ClN4O2S/c1-5-13(4)21-18(25)16-11-27-17(23-16)10-24(12(2)3)19(26)22-15-8-6-14(20)7-9-15/h6-9,11-13H,5,10H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyQKOBSWGESNMOKR-ZDUSSCGKSA-N
MW408.96 g/mol
LogP4.77
Rot. Bonds7

About N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1199385) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID1199385
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC NameN-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)cc2)C(C)C)n1
InChIInChI=1S/C19H25ClN4O2S/c1-5-13(4)21-18(25)16-11-27-17(23-16)10-24(12(2)3)19(26)22-15-8-6-14(20)7-9-15/h6-9,11-13H,5,10H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyQKOBSWGESNMOKR-ZDUSSCGKSA-N
XLogP4.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3940290
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3523132
N-[5-(diethylamino)pentan-2-yl]-2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5133696
N-butan-2-yl-2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948615
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199478
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199408
N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 1199395

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (CID 1199385) is N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)NC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)cc2)C(C)C)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QKOBSWGESNMOKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-5-13(4)21-18(25)16-11-27-17(23-16)10-24(12(2)3)19(26)22-15-8-6-14(20)7-9-15/h6-9,11-13H,5,10H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 408.96 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).