2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H28N4O3S — CID 58719651

IUPAC2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Nc2cc(CC(C)=O)c(C)cc2C)s1
InChIInChI=1S/C21H28N4O3S/c1-6-7-8-22-20(28)25-21-23-15(5)18(29-21)19(27)24-17-11-16(10-14(4)26)12(2)9-13(17)3/h9,11H,6-8,10H2,1-5H3,(H,24,27)(H2,22,23,25,28)
InChIKeyHIJWGHZKEYXENP-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.37
Rot. Bonds8

About 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 58719651) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID58719651
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Nc2cc(CC(C)=O)c(C)cc2C)s1
InChIInChI=1S/C21H28N4O3S/c1-6-7-8-22-20(28)25-21-23-15(5)18(29-21)19(27)24-17-11-16(10-14(4)26)12(2)9-13(17)3/h9,11H,6-8,10H2,1-5H3,(H,24,27)(H2,22,23,25,28)
InChIKeyHIJWGHZKEYXENP-UHFFFAOYSA-N
XLogP4.37
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride
CID 54212272
2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
CID 87864761
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 16897605
4-methyl-2-[(4-methylphenyl)carbamoylamino]-N-propyl-1,3-thiazole-5-carboxamide
CID 16897288
2-[[(2S)-butan-2-yl]amino]-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 11349692
N-(2,5-dimethylphenyl)-2-[(2-methoxyphenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897931
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
2-(hexylcarbamoylamino)-4-(2,3,4-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 18442027
N-(3,4-dimethylphenyl)-4-methyl-2-[(4-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897357
N-(4-butylphenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897189
N-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897941

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 58719651) is 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2cc(CC(C)=O)c(C)cc2C)s1.
What is the InChIKey of 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HIJWGHZKEYXENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-6-7-8-22-20(28)25-21-23-15(5)18(29-21)19(27)24-17-11-16(10-14(4)26)12(2)9-13(17)3/h9,11H,6-8,10H2,1-5H3,(H,24,27)(H2,22,23,25,28).
What are the key properties of 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58719651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).