(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide

C17H20N2OS — CID 97019867

IUPAC(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H](CNC(=O)[C@@H]1CC=CCC1)c1nc2ccccc2s1
InChIInChI=1S/C17H20N2OS/c1-12(11-18-16(20)13-7-3-2-4-8-13)17-19-14-9-5-6-10-15(14)21-17/h2-3,5-6,9-10,12-13H,4,7-8,11H2,1H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyDNRBXPNUZGKPFZ-QWHCGFSZSA-N
MW300.43 g/mol
LogP3.87
Rot. Bonds4

About (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide (PubChem CID 97019867) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
PubChem CID97019867
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H](CNC(=O)[C@@H]1CC=CCC1)c1nc2ccccc2s1
InChIInChI=1S/C17H20N2OS/c1-12(11-18-16(20)13-7-3-2-4-8-13)17-19-14-9-5-6-10-15(14)21-17/h2-3,5-6,9-10,12-13H,4,7-8,11H2,1H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyDNRBXPNUZGKPFZ-QWHCGFSZSA-N
XLogP3.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
(1R)-N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]cyclohex-3-ene-1-carboxamide
CID 100725124
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 94375623
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 118778321
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide (CID 97019867) is (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide is C[C@@H](CNC(=O)[C@@H]1CC=CCC1)c1nc2ccccc2s1.
What is the InChIKey of (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DNRBXPNUZGKPFZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(11-18-16(20)13-7-3-2-4-8-13)17-19-14-9-5-6-10-15(14)21-17/h2-3,5-6,9-10,12-13H,4,7-8,11H2,1H3,(H,18,20)/t12-,13+/m0/s1.
What are the key properties of (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 300.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).