[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride

C18H20Cl2N4OS2 — CID 164945153

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccsc1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4OS2.ClH/c19-16-2-1-14(26-16)10-21-17-9-15(12-3-6-20-7-4-12)22-23(17)18(24)13-5-8-25-11-13;/h1-2,5,8-9,11-12,20-21H,3-4,6-7,10H2;1H
InChIKeyPJHLHTQFNDHPMO-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.85
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride

[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride (PubChem CID 164945153) has the molecular formula C18H20Cl2N4OS2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
PubChem CID164945153
Molecular FormulaC18H20Cl2N4OS2
Molecular Weight443.43 g/mol
Exact Mass442.05
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccsc1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4OS2.ClH/c19-16-2-1-14(26-16)10-21-17-9-15(12-3-6-20-7-4-12)22-23(17)18(24)13-5-8-25-11-13;/h1-2,5,8-9,11-12,20-21H,3-4,6-7,10H2;1H
InChIKeyPJHLHTQFNDHPMO-UHFFFAOYSA-N
XLogP4.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
CID 122508976
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(4-methylpiperidin-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 154029307
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 152888843
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-3-carbonyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 133081284
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(thiophen-3-ylmethyl)pyridin-2-one
CID 133081302

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride (CID 164945153) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride is Cl.O=C(c1ccsc1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride?
The InChIKey is PJHLHTQFNDHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2.ClH/c19-16-2-1-14(26-16)10-21-17-9-15(12-3-6-20-7-4-12)22-23(17)18(24)13-5-8-25-11-13;/h1-2,5,8-9,11-12,20-21H,3-4,6-7,10H2;1H.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride has a molecular weight of 443.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride is sourced from PubChem (CID 164945153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).