2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

C22H32N4O2S — CID 4031134

IUPAC2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(C(=O)Nc2c(C)cccc2C)C(C)C)n1
InChIInChI=1S/C22H32N4O2S/c1-6-7-8-12-23-21(27)18-14-29-19(24-18)13-26(15(2)3)22(28)25-20-16(4)10-9-11-17(20)5/h9-11,14-15H,6-8,12-13H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyDXWLXRWCSPVREU-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.12
Rot. Bonds9

About 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 4031134) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
PubChem CID4031134
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(C(=O)Nc2c(C)cccc2C)C(C)C)n1
InChIInChI=1S/C22H32N4O2S/c1-6-7-8-12-23-21(27)18-14-29-19(24-18)13-26(15(2)3)22(28)25-20-16(4)10-9-11-17(20)5/h9-11,14-15H,6-8,12-13H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyDXWLXRWCSPVREU-UHFFFAOYSA-N
XLogP5.12
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1199614
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4208168
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4559671
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 4031134) is 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CN(C(=O)Nc2c(C)cccc2C)C(C)C)n1.
What is the InChIKey of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The InChIKey is DXWLXRWCSPVREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-6-7-8-12-23-21(27)18-14-29-19(24-18)13-26(15(2)3)22(28)25-20-16(4)10-9-11-17(20)5/h9-11,14-15H,6-8,12-13H2,1-5H3,(H,23,27)(H,25,28).
What are the key properties of 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4031134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).