[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

C21H26Cl2N2OS — CID 119621879

IUPAC[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(NCC3CC3)CC2)sc1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/c1-14-11-19(26-20(14)16-3-2-4-17(22)12-16)21(25)24-9-7-18(8-10-24)23-13-15-5-6-15;/h2-4,11-12,15,18,23H,5-10,13H2,1H3;1H
InChIKeyWPFSDOWXTZPAJI-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.40
Rot. Bonds5

About [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119621879) has the molecular formula C21H26Cl2N2OS and a molecular weight of 425.43 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119621879
Molecular FormulaC21H26Cl2N2OS
Molecular Weight425.43 g/mol
Exact Mass424.11
IUPAC Name[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(NCC3CC3)CC2)sc1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/c1-14-11-19(26-20(14)16-3-2-4-17(22)12-16)21(25)24-9-7-18(8-10-24)23-13-15-5-6-15;/h2-4,11-12,15,18,23H,5-10,13H2,1H3;1H
InChIKeyWPFSDOWXTZPAJI-UHFFFAOYSA-N
XLogP5.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400371
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119623241
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023786
2-(3-chlorophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119624978
(5-chloro-2-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624175
[3-[(3-chlorophenyl)methoxy]phenyl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119621851
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 81487303
[4-(ethylaminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119647261
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119624282
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103807435
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119624283

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (CID 119621879) is [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is Cc1cc(C(=O)N2CCC(NCC3CC3)CC2)sc1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is WPFSDOWXTZPAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS.ClH/c1-14-11-19(26-20(14)16-3-2-4-17(22)12-16)21(25)24-9-7-18(8-10-24)23-13-15-5-6-15;/h2-4,11-12,15,18,23H,5-10,13H2,1H3;1H.
What are the key properties of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 425.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119621879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).