trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide

C24H25N3OS2 — CID 25487908

IUPACtrans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H25N3OS2/c25-15-17-7-1-2-8-18(17)16-29-14-13-26-23(28)19-9-3-4-10-20(19)24-27-21-11-5-6-12-22(21)30-24/h1-2,5-8,11-12,19-20H,3-4,9-10,13-14,16H2,(H,26,28)/t19-,20-/m1/s1
InChIKeyRGKVPMLJMVKWKK-WOJBJXKFSA-N
MW435.62 g/mol
LogP5.49
Rot. Bonds7

About trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide

trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 25487908) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
PubChem CID25487908
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC Nametrans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H25N3OS2/c25-15-17-7-1-2-8-18(17)16-29-14-13-26-23(28)19-9-3-4-10-20(19)24-27-21-11-5-6-12-22(21)30-24/h1-2,5-8,11-12,19-20H,3-4,9-10,13-14,16H2,(H,26,28)/t19-,20-/m1/s1
InChIKeyRGKVPMLJMVKWKK-WOJBJXKFSA-N
XLogP5.49
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 31670859
tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 141027104
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide (CID 25487908) is trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide is N#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is RGKVPMLJMVKWKK-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H25N3OS2/c25-15-17-7-1-2-8-18(17)16-29-14-13-26-23(28)19-9-3-4-10-20(19)24-27-21-11-5-6-12-22(21)30-24/h1-2,5-8,11-12,19-20H,3-4,9-10,13-14,16H2,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25487908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).