[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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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).