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

C13H22ClN5S — CID 139374937

IUPAC4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCc1cnn(-c2ncc(CN)s2)c1.Cl
InChIInChI=1S/C13H21N5S.ClH/c1-17(2)6-4-3-5-11-8-16-18(10-11)13-15-9-12(7-14)19-13;/h8-10H,3-7,14H2,1-2H3;1H
InChIKeyFQPKWYFKOFKIBX-UHFFFAOYSA-N
MW315.87 g/mol
LogP2.09
Rot. Bonds7

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

4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride (PubChem CID 139374937) has the molecular formula C13H22ClN5S and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride
PubChem CID139374937
Molecular FormulaC13H22ClN5S
Molecular Weight315.87 g/mol
Exact Mass315.13
IUPAC Name4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCc1cnn(-c2ncc(CN)s2)c1.Cl
InChIInChI=1S/C13H21N5S.ClH/c1-17(2)6-4-3-5-11-8-16-18(10-11)13-15-9-12(7-14)19-13;/h8-10H,3-7,14H2,1-2H3;1H
InChIKeyFQPKWYFKOFKIBX-UHFFFAOYSA-N
XLogP2.09
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.09
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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Related Compounds

3-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 47298958
N-[(1-ethylpyrazol-4-yl)methyl]-5-propyl-1,3-thiazol-2-amine
CID 75505668
2-[4-(1-Ethylpyrazol-4-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 121534041
2-[3-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 121534046
2-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 124881856
2-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 124881863
N-[3-(1-methylpyrazol-4-yl)propyl]-5-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133508596
2-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 133508672
N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-[5-(trifluoromethyl)-1,3-thiazol-2-yl]ethane-1,2-diamine
CID 133509150
2-[4-(1-Methylpyrazol-4-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-thiazole
CID 133523072
N-[1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133533884
4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-diethylbutan-1-amine;hydrochloride
CID 126697246

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride (CID 139374937) is 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride is CN(C)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-dimethylbutan-1-amine;hydrochloride?
The InChIKey is FQPKWYFKOFKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S.ClH/c1-17(2)6-4-3-5-11-8-16-18(10-11)13-15-9-12(7-14)19-13;/h8-10H,3-7,14H2,1-2H3;1H.
What are the key properties of 4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride?
4-[1-[5-(aminomethyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N,N-dimethylbutan-1-amine;hydrochloride has a molecular weight of 315.87 g/mol, XLogP of 2.09, 7 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-dimethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 139374937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).