5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride

C20H17ClFN5OS — CID 71279076

IUPAC5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1ccc(-c2cc(F)ccc2-c2sc(-c3cn[nH]c3)nc2C(N)=O)cc1
InChIInChI=1S/C20H16FN5OS.ClH/c21-14-5-6-15(16(7-14)12-3-1-11(8-22)2-4-12)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13;/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25);1H
InChIKeyDKKXFBSUWYDYFC-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.99
Rot. Bonds5

About 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride

5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 71279076) has the molecular formula C20H17ClFN5OS and a molecular weight of 429.91 g/mol. Its IUPAC name is 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID71279076
Molecular FormulaC20H17ClFN5OS
Molecular Weight429.91 g/mol
Exact Mass429.08
IUPAC Name5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1ccc(-c2cc(F)ccc2-c2sc(-c3cn[nH]c3)nc2C(N)=O)cc1
InChIInChI=1S/C20H16FN5OS.ClH/c21-14-5-6-15(16(7-14)12-3-1-11(8-22)2-4-12)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13;/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25);1H
InChIKeyDKKXFBSUWYDYFC-UHFFFAOYSA-N
XLogP3.99
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 71279076) is 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1ccc(-c2cc(F)ccc2-c2sc(-c3cn[nH]c3)nc2C(N)=O)cc1.
What is the InChIKey of 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is DKKXFBSUWYDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS.ClH/c21-14-5-6-15(16(7-14)12-3-1-11(8-22)2-4-12)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13;/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25);1H.
What are the key properties of 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 429.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(aminomethyl)phenyl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 71279076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).