N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide

C20H31N3O3S — CID 167189406

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide
SMILESCCN(CCCN1CCC(c2noc3ccccc23)CC1)S(=O)C(C)CO
InChIInChI=1S/C20H31N3O3S/c1-3-23(27(25)16(2)15-24)12-6-11-22-13-9-17(10-14-22)20-18-7-4-5-8-19(18)26-21-20/h4-5,7-8,16-17,24H,3,6,9-15H2,1-2H3
InChIKeyWMBBKQDTSIKQJC-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.76
Rot. Bonds9

About N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide (PubChem CID 167189406) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide
PubChem CID167189406
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide
SMILESCCN(CCCN1CCC(c2noc3ccccc23)CC1)S(=O)C(C)CO
InChIInChI=1S/C20H31N3O3S/c1-3-23(27(25)16(2)15-24)12-6-11-22-13-9-17(10-14-22)20-18-7-4-5-8-19(18)26-21-20/h4-5,7-8,16-17,24H,3,6,9-15H2,1-2H3
InChIKeyWMBBKQDTSIKQJC-UHFFFAOYSA-N
XLogP2.76
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
CID 167189702
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
CID 20707055
(2S)-N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-2-hydroxypropanamide
CID 163869882
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 142644427
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 159757597
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 14372045

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide (CID 167189406) is N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide is CCN(CCCN1CCC(c2noc3ccccc23)CC1)S(=O)C(C)CO.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide?
The InChIKey is WMBBKQDTSIKQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-23(27(25)16(2)15-24)12-6-11-22-13-9-17(10-14-22)20-18-7-4-5-8-19(18)26-21-20/h4-5,7-8,16-17,24H,3,6,9-15H2,1-2H3.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide has a molecular weight of 393.55 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-ethyl-1-hydroxypropane-2-sulfinamide is sourced from PubChem (CID 167189406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).