2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole

C16H21N3OS — CID 91840493

IUPAC2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(C4CCSCC4)CC3)nc2c1
InChIInChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-9-7-18(8-10-19)13-5-11-21-12-6-13/h1-4,13H,5-12H2
InChIKeySRDVABQDDIRPBX-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.85
Rot. Bonds2

About 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole

2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 91840493) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID91840493
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(C4CCSCC4)CC3)nc2c1
InChIInChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-9-7-18(8-10-19)13-5-11-21-12-6-13/h1-4,13H,5-12H2
InChIKeySRDVABQDDIRPBX-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-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzoxazole
CID 171328274
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 72917908
2-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]-1,3-benzoxazole
CID 126892246
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
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141
[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazol-5-yl]methanamine
CID 59588802
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole (CID 91840493) is 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole is c1ccc2oc(N3CCN(C4CCSCC4)CC3)nc2c1.
What is the InChIKey of 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is SRDVABQDDIRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-4-15-14(3-1)17-16(20-15)19-9-7-18(8-10-19)13-5-11-21-12-6-13/h1-4,13H,5-12H2.
What are the key properties of 2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole?
2-[4-(thian-4-yl)piperazin-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-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 91840493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).