N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride

C18H23Cl2N5OS — CID 119439221

IUPACN-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)c1sc(-c2cnn(C)c2)nc1C.Cl.Cl
InChIInChI=1S/C18H21N5OS.2ClH/c1-4-19-9-13-7-5-6-8-15(13)22-17(24)16-12(2)21-18(25-16)14-10-20-23(3)11-14;;/h5-8,10-11,19H,4,9H2,1-3H3,(H,22,24);2*1H
InChIKeyVVHGXFVDRUCTIP-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.06
Rot. Bonds6

About N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride

N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 119439221) has the molecular formula C18H23Cl2N5OS and a molecular weight of 428.39 g/mol. Its IUPAC name is N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID119439221
Molecular FormulaC18H23Cl2N5OS
Molecular Weight428.39 g/mol
Exact Mass427.10
IUPAC NameN-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)c1sc(-c2cnn(C)c2)nc1C.Cl.Cl
InChIInChI=1S/C18H21N5OS.2ClH/c1-4-19-9-13-7-5-6-8-15(13)22-17(24)16-12(2)21-18(25-16)14-10-20-23(3)11-14;;/h5-8,10-11,19H,4,9H2,1-3H3,(H,22,24);2*1H
InChIKeyVVHGXFVDRUCTIP-UHFFFAOYSA-N
XLogP4.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride (CID 119439221) is N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride is CCNCc1ccccc1NC(=O)c1sc(-c2cnn(C)c2)nc1C.Cl.Cl.
What is the InChIKey of N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is VVHGXFVDRUCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.2ClH/c1-4-19-9-13-7-5-6-8-15(13)22-17(24)16-12(2)21-18(25-16)14-10-20-23(3)11-14;;/h5-8,10-11,19H,4,9H2,1-3H3,(H,22,24);2*1H.
What are the key properties of N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 428.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylaminomethyl)phenyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119439221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).