4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride

C15H26ClN5S — CID 126697246

IUPAC4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride
SMILESCCN(CC)CCCCc1cnn(-c2ncc(CN)s2)c1.Cl
InChIInChI=1S/C15H25N5S.ClH/c1-3-19(4-2)8-6-5-7-13-10-18-20(12-13)15-17-11-14(9-16)21-15;/h10-12H,3-9,16H2,1-2H3;1H
InChIKeyAYDQQBDSUFLWNA-UHFFFAOYSA-N
MW343.93 g/mol
LogP2.87
Rot. Bonds9

About 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride

4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride (PubChem CID 126697246) has the molecular formula C15H26ClN5S and a molecular weight of 343.93 g/mol. Its IUPAC name is 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride
PubChem CID126697246
Molecular FormulaC15H26ClN5S
Molecular Weight343.93 g/mol
Exact Mass343.16
IUPAC Name4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride
SMILESCCN(CC)CCCCc1cnn(-c2ncc(CN)s2)c1.Cl
InChIInChI=1S/C15H25N5S.ClH/c1-3-19(4-2)8-6-5-7-13-10-18-20(12-13)15-17-11-14(9-16)21-15;/h10-12H,3-9,16H2,1-2H3;1H
InChIKeyAYDQQBDSUFLWNA-UHFFFAOYSA-N
XLogP2.87
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.93
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride (CID 126697246) is 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride is CCN(CC)CCCCc1cnn(-c2ncc(CN)s2)c1.Cl.
What is the InChIKey of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride?
The InChIKey is AYDQQBDSUFLWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S.ClH/c1-3-19(4-2)8-6-5-7-13-10-18-20(12-13)15-17-11-14(9-16)21-15;/h10-12H,3-9,16H2,1-2H3;1H.
What are the key properties of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride?
4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride has a molecular weight of 343.93 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 126697246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).