4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C23H29N3O3S — CID 20995393

IUPAC4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)CC1
InChIInChI=1S/C23H29N3O3S/c1-3-4-5-15-6-8-16(9-7-15)22(28)26-23-25-21(14(2)30-23)17-10-11-19-18(12-17)24-20(27)13-29-19/h10-12,15-16H,3-9,13H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyRMZYYYZHAIJNCD-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.38
Rot. Bonds6

About 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 20995393) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID20995393
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)CC1
InChIInChI=1S/C23H29N3O3S/c1-3-4-5-15-6-8-16(9-7-15)22(28)26-23-25-21(14(2)30-23)17-10-11-19-18(12-17)24-20(27)13-29-19/h10-12,15-16H,3-9,13H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyRMZYYYZHAIJNCD-UHFFFAOYSA-N
XLogP5.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 21001962
N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995386
N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 20995404
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 20997449
5-methyl-6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035773
3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
(2S,5R)-2-N-[5-methyl-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]oxolane-2,5-dicarboxamide
CID 146147638
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 2677955
ethyl 2-[(4-butylcyclohexanecarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19206940
N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 43989493

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 20995393) is 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)c(C)s2)CC1.
What is the InChIKey of 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is RMZYYYZHAIJNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-4-5-15-6-8-16(9-7-15)22(28)26-23-25-21(14(2)30-23)17-10-11-19-18(12-17)24-20(27)13-29-19/h10-12,15-16H,3-9,13H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20995393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).