2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol

C16H22N2OS2 — CID 172893504

IUPAC2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
SMILESCSc1ccc2nc(N3CCC(C(C)(C)O)CC3)sc2c1
InChIInChI=1S/C16H22N2OS2/c1-16(2,19)11-6-8-18(9-7-11)15-17-13-5-4-12(20-3)10-14(13)21-15/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyDNFWZWJELAPEIT-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.01
Rot. Bonds3

About 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol

2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol (PubChem CID 172893504) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
PubChem CID172893504
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
SMILESCSc1ccc2nc(N3CCC(C(C)(C)O)CC3)sc2c1
InChIInChI=1S/C16H22N2OS2/c1-16(2,19)11-6-8-18(9-7-11)15-17-13-5-4-12(20-3)10-14(13)21-15/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyDNFWZWJELAPEIT-UHFFFAOYSA-N
XLogP4.01
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172891718
2-cyclopropyl-5-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,4-oxadiazole
CID 163344823
4-cyclopropyl-2-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 163357375
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
CID 171327048
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
2-[1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893518
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320151
6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16938008
3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25320022
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41108762

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol (CID 172893504) is 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol is CSc1ccc2nc(N3CCC(C(C)(C)O)CC3)sc2c1.
What is the InChIKey of 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol?
The InChIKey is DNFWZWJELAPEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-16(2,19)11-6-8-18(9-7-11)15-17-13-5-4-12(20-3)10-14(13)21-15/h4-5,10-11,19H,6-9H2,1-3H3.
What are the key properties of 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol?
2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol has a molecular weight of 322.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 172893504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).