1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol

C17H22N2OS — CID 141093200

IUPAC1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol
SMILESOC1(c2nc3ccccc3s2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H22N2OS/c20-17(16-18-14-5-1-2-6-15(14)21-16)9-7-13(8-10-17)19-11-3-4-12-19/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeyZNTPIXGUQBSBIZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.52
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol

1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol (PubChem CID 141093200) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol
PubChem CID141093200
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol
SMILESOC1(c2nc3ccccc3s2)CCC(N2CCCC2)CC1
InChIInChI=1S/C17H22N2OS/c20-17(16-18-14-5-1-2-6-15(14)21-16)9-7-13(8-10-17)19-11-3-4-12-19/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeyZNTPIXGUQBSBIZ-UHFFFAOYSA-N
XLogP3.52
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 67452508
3-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropylpyrrolidin-3-ol
CID 79818587
(3S,9aS)-3-phenyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ol
CID 24845925
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
1-(1,3-benzothiazol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66684950
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130
5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
CID 155061953
N-(1-cyclopropylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 47807742
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
CID 100836004
1-(1,3-benzothiazol-2-yl)-4-methylidenecyclohexa-2,5-dien-1-ol
CID 58759766
O-[[1-(1,3-benzothiazol-2-yl)cyclopropyl]methyl]hydroxylamine
CID 165437924

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol (CID 141093200) is 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol is OC1(c2nc3ccccc3s2)CCC(N2CCCC2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol?
The InChIKey is ZNTPIXGUQBSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-17(16-18-14-5-1-2-6-15(14)21-16)9-7-13(8-10-17)19-11-3-4-12-19/h1-2,5-6,13,20H,3-4,7-12H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol?
1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol has a molecular weight of 302.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol is sourced from PubChem (CID 141093200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).