1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol

C16H25ClN2O2S — CID 142274534

IUPAC1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCC(Oc2ccc(C)c(Cl)c2S)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-11-3-4-14(16(22)15(11)17)21-13-5-7-19(8-6-13)10-12(20)9-18-2/h3-4,12-13,18,20,22H,5-10H2,1-2H3
InChIKeyNWAXPOHBMVZDNZ-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.36
Rot. Bonds6

About 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol

1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol (PubChem CID 142274534) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol
PubChem CID142274534
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCC(Oc2ccc(C)c(Cl)c2S)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-11-3-4-14(16(22)15(11)17)21-13-5-7-19(8-6-13)10-12(20)9-18-2/h3-4,12-13,18,20,22H,5-10H2,1-2H3
InChIKeyNWAXPOHBMVZDNZ-UHFFFAOYSA-N
XLogP2.36
TPSA44.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-amino-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]propan-2-ol
CID 59296026
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 11226087
6-[1-[(2S)-3-amino-2-hydroxypropyl]piperidin-4-yl]oxy-2,3-dichlorobenzenesulfonamide
CID 68580152
N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91504567
tert-butyl 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate;2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 87922623
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 59296066
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-(methylamino)propan-2-ol
CID 59036687
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
N-[(2R)-3-[4-[3,4-dichloro-2-(cyclopropylcarbamoyl)phenoxy]piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296040
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296002
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78895879
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-8-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59295968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol (CID 142274534) is 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol is CNCC(O)CN1CCC(Oc2ccc(C)c(Cl)c2S)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol?
The InChIKey is NWAXPOHBMVZDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-11-3-4-14(16(22)15(11)17)21-13-5-7-19(8-6-13)10-12(20)9-18-2/h3-4,12-13,18,20,22H,5-10H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol?
1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol has a molecular weight of 344.91 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methyl-2-sulfanylphenoxy)piperidin-1-yl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 142274534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).