[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

C19H24N2O3S — CID 11878022

IUPAC[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESC[C@@H]1CC[C@@H](OC(=O)CCC(=O)Nc2nc3ccccc3s2)C[C@@H]1C
InChIInChI=1S/C19H24N2O3S/c1-12-7-8-14(11-13(12)2)24-18(23)10-9-17(22)21-19-20-15-5-3-4-6-16(15)25-19/h3-6,12-14H,7-11H2,1-2H3,(H,20,21,22)/t12-,13+,14-/m1/s1
InChIKeyLCVNWZHECOZDNA-HZSPNIEDSA-N
MW360.48 g/mol
LogP4.38
Rot. Bonds5

About [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (PubChem CID 11878022) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
PubChem CID11878022
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESC[C@@H]1CC[C@@H](OC(=O)CCC(=O)Nc2nc3ccccc3s2)C[C@@H]1C
InChIInChI=1S/C19H24N2O3S/c1-12-7-8-14(11-13(12)2)24-18(23)10-9-17(22)21-19-20-15-5-3-4-6-16(15)25-19/h3-6,12-14H,7-11H2,1-2H3,(H,20,21,22)/t12-,13+,14-/m1/s1
InChIKeyLCVNWZHECOZDNA-HZSPNIEDSA-N
XLogP4.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate with MolForge

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Related Compounds

prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
N-(1,3-benzothiazol-2-yl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 51435714
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2245386
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(1,3-benzothiazol-2-yl)acetamide
CID 103576642
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (CID 11878022) is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.
What is the SMILES notation for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The canonical SMILES for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is C[C@@H]1CC[C@@H](OC(=O)CCC(=O)Nc2nc3ccccc3s2)C[C@@H]1C.
What is the InChIKey of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The InChIKey is LCVNWZHECOZDNA-HZSPNIEDSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12-7-8-14(11-13(12)2)24-18(23)10-9-17(22)21-19-20-15-5-3-4-6-16(15)25-19/h3-6,12-14H,7-11H2,1-2H3,(H,20,21,22)/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate has a molecular weight of 360.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is sourced from PubChem (CID 11878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).