cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C18H23N3O2S — CID 94667553

IUPACcis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNC(=O)CCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O2S/c19-16(22)10-5-11-20-17(23)12-6-1-2-7-13(12)18-21-14-8-3-4-9-15(14)24-18/h3-4,8-9,12-13H,1-2,5-7,10-11H2,(H2,19,22)(H,20,23)/t12-,13+/m1/s1
InChIKeyGDHQBNXQHFXWQD-OLZOCXBDSA-N
MW345.47 g/mol
LogP2.95
Rot. Bonds6

About cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 94667553) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID94667553
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namecis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNC(=O)CCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O2S/c19-16(22)10-5-11-20-17(23)12-6-1-2-7-13(12)18-21-14-8-3-4-9-15(14)24-18/h3-4,8-9,12-13H,1-2,5-7,10-11H2,(H2,19,22)(H,20,23)/t12-,13+/m1/s1
InChIKeyGDHQBNXQHFXWQD-OLZOCXBDSA-N
XLogP2.95
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 25487908
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 31670859
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
CID 9224007
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 94667553) is cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is NC(=O)CCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is GDHQBNXQHFXWQD-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23N3O2S/c19-16(22)10-5-11-20-17(23)12-6-1-2-7-13(12)18-21-14-8-3-4-9-15(14)24-18/h3-4,8-9,12-13H,1-2,5-7,10-11H2,(H2,19,22)(H,20,23)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 94667553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).