[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone

C17H20ClN3O2S — CID 155800806

IUPAC[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCCN(c2nc3cc(Cl)ccc3o2)C1)N1CCSCC1
InChIInChI=1S/C17H20ClN3O2S/c18-13-3-4-15-14(10-13)19-17(23-15)21-5-1-2-12(11-21)16(22)20-6-8-24-9-7-20/h3-4,10,12H,1-2,5-9,11H2
InChIKeyQJTWRFWXBBPSLT-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.27
Rot. Bonds2

About [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone

[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 155800806) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID155800806
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCCN(c2nc3cc(Cl)ccc3o2)C1)N1CCSCC1
InChIInChI=1S/C17H20ClN3O2S/c18-13-3-4-15-14(10-13)19-17(23-15)21-5-1-2-12(11-21)16(22)20-6-8-24-9-7-20/h3-4,10,12H,1-2,5-9,11H2
InChIKeyQJTWRFWXBBPSLT-UHFFFAOYSA-N
XLogP3.27
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 154819824
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 154567273
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
CID 155497627
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
[4-(6-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]-thiomorpholin-4-ylmethanone
CID 154581086
[1-(3-chloro-4-pyridinyl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800075
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175650989
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 154818376
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 155505078
1-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 154817860
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone (CID 155800806) is [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone is O=C(C1CCCN(c2nc3cc(Cl)ccc3o2)C1)N1CCSCC1.
What is the InChIKey of [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is QJTWRFWXBBPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c18-13-3-4-15-14(10-13)19-17(23-15)21-5-1-2-12(11-21)16(22)20-6-8-24-9-7-20/h3-4,10,12H,1-2,5-9,11H2.
What are the key properties of [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone?
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 365.89 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 155800806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).