cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide

C18H21N3O2S2 — CID 10110014

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2sc(SC[C@@H]3CCCC[C@H]3C(=O)NCC#N)nc2c1
InChIInChI=1S/C18H21N3O2S2/c1-23-13-6-7-16-15(10-13)21-18(25-16)24-11-12-4-2-3-5-14(12)17(22)20-9-8-19/h6-7,10,12,14H,2-5,9,11H2,1H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyAYWFRLIOPRUYTE-GXTWGEPZSA-N
MW375.52 g/mol
LogP3.84
Rot. Bonds6

About cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10110014) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10110014
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2sc(SC[C@@H]3CCCC[C@H]3C(=O)NCC#N)nc2c1
InChIInChI=1S/C18H21N3O2S2/c1-23-13-6-7-16-15(10-13)21-18(25-16)24-11-12-4-2-3-5-14(12)17(22)20-9-8-19/h6-7,10,12,14H,2-5,9,11H2,1H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyAYWFRLIOPRUYTE-GXTWGEPZSA-N
XLogP3.84
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10308576
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 10221943
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896
N-cyclohexyl-N-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine;N-cyclohexyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
CID 157423323
2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide
CID 70411004
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10110014) is cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide is COc1ccc2sc(SC[C@@H]3CCCC[C@H]3C(=O)NCC#N)nc2c1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is AYWFRLIOPRUYTE-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-23-13-6-7-16-15(10-13)21-18(25-16)24-11-12-4-2-3-5-14(12)17(22)20-9-8-19/h6-7,10,12,14H,2-5,9,11H2,1H3,(H,20,22)/t12-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10110014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).