2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride

C19H27ClN2O2S — CID 119622418

IUPAC2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
SMILESCl.O=C(CSCC(=O)N1CCC(NCC2CC2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O2S.ClH/c22-18(16-4-2-1-3-5-16)13-24-14-19(23)21-10-8-17(9-11-21)20-12-15-6-7-15;/h1-5,15,17,20H,6-14H2;1H
InChIKeyWBVYUXVCBZSIES-UHFFFAOYSA-N
MW382.96 g/mol
LogP3.01
Rot. Bonds8

About 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride

2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride (PubChem CID 119622418) has the molecular formula C19H27ClN2O2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
PubChem CID119622418
Molecular FormulaC19H27ClN2O2S
Molecular Weight382.96 g/mol
Exact Mass382.15
IUPAC Name2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
SMILESCl.O=C(CSCC(=O)N1CCC(NCC2CC2)CC1)c1ccccc1
InChIInChI=1S/C19H26N2O2S.ClH/c22-18(16-4-2-1-3-5-16)13-24-14-19(23)21-10-8-17(9-11-21)20-12-15-6-7-15;/h1-5,15,17,20H,6-14H2;1H
InChIKeyWBVYUXVCBZSIES-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone
CID 119622419
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone;hydrochloride
CID 119624456
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119623158
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119622711
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone;hydrochloride
CID 119623896
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 119622325
1-(4-chlorophenyl)-2-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylethanone
CID 119544121
N-[1-[2-(cyclopropylmethylamino)acetyl]piperidin-4-yl]benzamide;hydrochloride
CID 119698223
N-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119621646
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 119622438
1-[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 119624305
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride?
The IUPAC name of 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride (CID 119622418) is 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride.
What is the SMILES notation for 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride?
The canonical SMILES for 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride is Cl.O=C(CSCC(=O)N1CCC(NCC2CC2)CC1)c1ccccc1.
What is the InChIKey of 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride?
The InChIKey is WBVYUXVCBZSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S.ClH/c22-18(16-4-2-1-3-5-16)13-24-14-19(23)21-10-8-17(9-11-21)20-12-15-6-7-15;/h1-5,15,17,20H,6-14H2;1H.
What are the key properties of 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride?
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride has a molecular weight of 382.96 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride is sourced from PubChem (CID 119622418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).