4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid

C17H20N2O3S — CID 163306556

IUPAC4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1nc2ccccc2s1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H20N2O3S/c20-15(18-12-7-5-11(6-8-12)17(21)22)9-10-16-19-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,18,20)(H,21,22)
InChIKeySSORAUYABFGUBF-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.99
Rot. Bonds5

About 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid

4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 163306556) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID163306556
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1nc2ccccc2s1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H20N2O3S/c20-15(18-12-7-5-11(6-8-12)17(21)22)9-10-16-19-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,18,20)(H,21,22)
InChIKeySSORAUYABFGUBF-UHFFFAOYSA-N
XLogP2.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
3-(1,3-benzothiazol-2-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 51930213
2-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-N-cyclopropylacetamide
CID 18163807
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
CID 91922601
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 163306556) is 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCc1nc2ccccc2s1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SSORAUYABFGUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-15(18-12-7-5-11(6-8-12)17(21)22)9-10-16-19-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,18,20)(H,21,22).
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163306556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).