(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide

C22H23N3O3S2 — CID 93278386

IUPAC(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H23N3O3S2/c1-30(27,28)25-16-8-6-7-15(13-16)14-23-21(26)17-9-2-3-10-18(17)22-24-19-11-4-5-12-20(19)29-22/h2-8,11-13,17-18,25H,9-10,14H2,1H3,(H,23,26)/t17-,18-/m1/s1
InChIKeyBMFDHFYXECIVSG-QZTJIDSGSA-N
MW441.58 g/mol
LogP4.03
Rot. Bonds6

About (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide

(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 93278386) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID93278386
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C22H23N3O3S2/c1-30(27,28)25-16-8-6-7-15(13-16)14-23-21(26)17-9-2-3-10-18(17)22-24-19-11-4-5-12-20(19)29-22/h2-8,11-13,17-18,25H,9-10,14H2,1H3,(H,23,26)/t17-,18-/m1/s1
InChIKeyBMFDHFYXECIVSG-QZTJIDSGSA-N
XLogP4.03
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 46401299
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 51934183
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
CID 46438485
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 51728576
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide (CID 93278386) is (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide is CS(=O)(=O)Nc1cccc(CNC(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)c1.
What is the InChIKey of (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is BMFDHFYXECIVSG-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-30(27,28)25-16-8-6-7-15(13-16)14-23-21(26)17-9-2-3-10-18(17)22-24-19-11-4-5-12-20(19)29-22/h2-8,11-13,17-18,25H,9-10,14H2,1H3,(H,23,26)/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 93278386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).