2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide

C21H25ClN6O3S2 — CID 87864761

IUPAC2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1.NC(=O)c1cncs1
InChIInChI=1S/C17H21ClN4O2S.C4H4N2OS/c1-4-5-9-19-16(24)22-17-20-11(3)14(25-17)15(23)21-13-10(2)7-6-8-12(13)18;5-4(7)3-1-6-2-8-3/h6-8H,4-5,9H2,1-3H3,(H,21,23)(H2,19,20,22,24);1-2H,(H2,5,7)
InChIKeyGUGCLYISNHQUBI-UHFFFAOYSA-N
MW509.06 g/mol
LogP4.83
Rot. Bonds7

About 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide

2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide (PubChem CID 87864761) has the molecular formula C21H25ClN6O3S2 and a molecular weight of 509.06 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
PubChem CID87864761
Molecular FormulaC21H25ClN6O3S2
Molecular Weight509.06 g/mol
Exact Mass508.11
IUPAC Name2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1.NC(=O)c1cncs1
InChIInChI=1S/C17H21ClN4O2S.C4H4N2OS/c1-4-5-9-19-16(24)22-17-20-11(3)14(25-17)15(23)21-13-10(2)7-6-8-12(13)18;5-4(7)3-1-6-2-8-3/h6-8H,4-5,9H2,1-3H3,(H,21,23)(H2,19,20,22,24);1-2H,(H2,5,7)
InChIKeyGUGCLYISNHQUBI-UHFFFAOYSA-N
XLogP4.83
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.06
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 58719651
N-(2-chloro-6-methylphenyl)-4-methyl-2-[(2-methyl-1-oxopropan-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 87924245
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 16897605
N-(2-chloro-6-methylphenyl)-2-[[6-[3-(1H-imidazol-2-yl)propylamino]-2-pyridinyl]amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 54485111
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897789
2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 149482514
N-(2-chlorophenyl)-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
CID 857290
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
2-(hexylcarbamoylamino)-4-(2,3,4-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 18442027
N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide (CID 87864761) is 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide is CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1.NC(=O)c1cncs1.
What is the InChIKey of 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide?
The InChIKey is GUGCLYISNHQUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S.C4H4N2OS/c1-4-5-9-19-16(24)22-17-20-11(3)14(25-17)15(23)21-13-10(2)7-6-8-12(13)18;5-4(7)3-1-6-2-8-3/h6-8H,4-5,9H2,1-3H3,(H,21,23)(H2,19,20,22,24);1-2H,(H2,5,7).
What are the key properties of 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide?
2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide has a molecular weight of 509.06 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87864761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).