cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide

C17H19N3OS2 — CID 10269099

IUPACcis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2s1
InChIInChI=1S/C17H19N3OS2/c18-9-10-19-16(21)13-6-2-1-5-12(13)11-22-17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,1-2,5-6,10-11H2,(H,19,21)/t12-,13+/m0/s1
InChIKeyZMHWDVONIPTDRB-QWHCGFSZSA-N
MW345.49 g/mol
LogP3.83
Rot. Bonds5

About cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10269099) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10269099
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Namecis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2s1
InChIInChI=1S/C17H19N3OS2/c18-9-10-19-16(21)13-6-2-1-5-12(13)11-22-17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,1-2,5-6,10-11H2,(H,19,21)/t12-,13+/m0/s1
InChIKeyZMHWDVONIPTDRB-QWHCGFSZSA-N
XLogP3.83
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10269099) is cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2s1.
What is the InChIKey of cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is ZMHWDVONIPTDRB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19N3OS2/c18-9-10-19-16(21)13-6-2-1-5-12(13)11-22-17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,1-2,5-6,10-11H2,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10269099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).