[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C19H29ClN2OS2 — CID 119645227

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1.Cl
InChIInChI=1S/C19H28N2OS2.ClH/c1-2-20-14-15-8-10-21(11-9-15)18(22)16-4-6-17(7-5-16)19-23-12-3-13-24-19;/h4-7,15,19-20H,2-3,8-14H2,1H3;1H
InChIKeyWZCSCVVVIFUUQD-UHFFFAOYSA-N
MW401.04 g/mol
LogP4.44
Rot. Bonds5

About [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119645227) has the molecular formula C19H29ClN2OS2 and a molecular weight of 401.04 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119645227
Molecular FormulaC19H29ClN2OS2
Molecular Weight401.04 g/mol
Exact Mass400.14
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1.Cl
InChIInChI=1S/C19H28N2OS2.ClH/c1-2-20-14-15-8-10-21(11-9-15)18(22)16-4-6-17(7-5-16)19-23-12-3-13-24-19;/h4-7,15,19-20H,2-3,8-14H2,1H3;1H
InChIKeyWZCSCVVVIFUUQD-UHFFFAOYSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.04
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-dithian-2-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539388
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
CID 119410263
[4-(ethylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 80552437
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 86979053
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
1-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119646975
N-cyclopropyl-4-[4-(ethylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119646580

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119645227) is [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1.Cl.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is WZCSCVVVIFUUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS2.ClH/c1-2-20-14-15-8-10-21(11-9-15)18(22)16-4-6-17(7-5-16)19-23-12-3-13-24-19;/h4-7,15,19-20H,2-3,8-14H2,1H3;1H.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 401.04 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).