2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole

C16H21N3OS — CID 171328274

IUPAC2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCC(N4CCSCC4)CC3)nc2c1
InChIInChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-7-5-13(6-8-19)18-9-11-21-12-10-18/h1-4,13H,5-12H2
InChIKeySZCILLJNOHHWSV-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.85
Rot. Bonds2

About 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole

2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole (PubChem CID 171328274) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
PubChem CID171328274
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCC(N4CCSCC4)CC3)nc2c1
InChIInChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-7-5-13(6-8-19)18-9-11-21-12-10-18/h1-4,13H,5-12H2
InChIKeySZCILLJNOHHWSV-UHFFFAOYSA-N
XLogP2.85
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carboxylic acid;dihydrochloride
CID 154895890
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 72917908
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457999
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752

Frequently Asked Questions

What is the IUPAC name of 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole (CID 171328274) is 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole is c1ccc2oc(N3CCC(N4CCSCC4)CC3)nc2c1.
What is the InChIKey of 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole?
The InChIKey is SZCILLJNOHHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-7-5-13(6-8-19)18-9-11-21-12-10-18/h1-4,13H,5-12H2.
What are the key properties of 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole?
2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole has a molecular weight of 303.43 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 171328274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).