4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine

C18H28N2S — CID 114818537

IUPAC4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine
SMILESCC1CCC(N)(c2nc3c(s2)CC2(CCCC2)CC3)CC1
InChIInChI=1S/C18H28N2S/c1-13-4-10-18(19,11-5-13)16-20-14-6-9-17(7-2-3-8-17)12-15(14)21-16/h13H,2-12,19H2,1H3
InChIKeyOSKHIVGMCOARHB-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.56
Rot. Bonds1

About 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine

4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine (PubChem CID 114818537) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine
PubChem CID114818537
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine
SMILESCC1CCC(N)(c2nc3c(s2)CC2(CCCC2)CC3)CC1
InChIInChI=1S/C18H28N2S/c1-13-4-10-18(19,11-5-13)16-20-14-6-9-17(7-2-3-8-17)12-15(14)21-16/h13H,2-12,19H2,1H3
InChIKeyOSKHIVGMCOARHB-UHFFFAOYSA-N
XLogP4.56
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine?
The IUPAC name of 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine (CID 114818537) is 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine is CC1CCC(N)(c2nc3c(s2)CC2(CCCC2)CC3)CC1.
What is the InChIKey of 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine?
The InChIKey is OSKHIVGMCOARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13-4-10-18(19,11-5-13)16-20-14-6-9-17(7-2-3-8-17)12-15(14)21-16/h13H,2-12,19H2,1H3.
What are the key properties of 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine?
4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine has a molecular weight of 304.50 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylcyclohexan-1-amine is sourced from PubChem (CID 114818537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).