(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C18H23N3OS — CID 35708598

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H23N3OS/c1-13(17(22)19-12-11-14-7-3-2-4-8-14)20-18-21-15-9-5-6-10-16(15)23-18/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyLATNFCAYPCNABE-CYBMUJFWSA-N
MW329.47 g/mol
LogP4.10
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 35708598) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID35708598
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H23N3OS/c1-13(17(22)19-12-11-14-7-3-2-4-8-14)20-18-21-15-9-5-6-10-16(15)23-18/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyLATNFCAYPCNABE-CYBMUJFWSA-N
XLogP4.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 8693569
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527403
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 52907998
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24684927
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 32981293
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51829923
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 42884187
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylethylamino)propanamide
CID 109014640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 35708598) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is C[C@@H](Nc1nc2ccccc2s1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is LATNFCAYPCNABE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(17(22)19-12-11-14-7-3-2-4-8-14)20-18-21-15-9-5-6-10-16(15)23-18/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 329.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 35708598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).