N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

C19H22N2OS — CID 43946166

IUPACN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H22N2OS/c1-4-10-21-17-14(3)11-13(2)12-16(17)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,11-12,15H,5-10H2,2-3H3/b20-19-
InChIKeyNPFLTNCSXUZMSR-VXPUYCOJSA-N
MW326.47 g/mol
LogP3.96
Rot. Bonds2

About N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (PubChem CID 43946166) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
PubChem CID43946166
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C)cc(C)c21
InChIInChI=1S/C19H22N2OS/c1-4-10-21-17-14(3)11-13(2)12-16(17)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,11-12,15H,5-10H2,2-3H3/b20-19-
InChIKeyNPFLTNCSXUZMSR-VXPUYCOJSA-N
XLogP3.96
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152831
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4626305
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 7247592
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 43938678
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4671206

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (CID 43946166) is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.
What is the SMILES notation for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The canonical SMILES for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is C#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C)cc(C)c21.
What is the InChIKey of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The InChIKey is NPFLTNCSXUZMSR-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-4-10-21-17-14(3)11-13(2)12-16(17)23-19(21)20-18(22)15-8-6-5-7-9-15/h1,11-12,15H,5-10H2,2-3H3/b20-19-.
What are the key properties of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide has a molecular weight of 326.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is sourced from PubChem (CID 43946166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).