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

C17H21N3O3S2 — CID 37287870

IUPAC(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S2/c1-25(22,23)19-11-10-18-16(21)12-6-2-3-7-13(12)17-20-14-8-4-5-9-15(14)24-17/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyDYTWFWLYHVPMTA-QWHCGFSZSA-N
MW379.51 g/mol
LogP2.01
Rot. Bonds6

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

(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 37287870) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID37287870
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S2/c1-25(22,23)19-11-10-18-16(21)12-6-2-3-7-13(12)17-20-14-8-4-5-9-15(14)24-17/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyDYTWFWLYHVPMTA-QWHCGFSZSA-N
XLogP2.01
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
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
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 93278386
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-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 55617673
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
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 (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide (CID 37287870) is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide is CS(=O)(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DYTWFWLYHVPMTA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-25(22,23)19-11-10-18-16(21)12-6-2-3-7-13(12)17-20-14-8-4-5-9-15(14)24-17/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3,(H,18,21)/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide?
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 37287870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).