N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide

C19H22N6OS — CID 120566479

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C2CCCC2)sc1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C19H22N6OS/c1-11-16(27-19(21-11)13-4-2-3-5-13)18(26)22-14-8-6-12(7-9-14)17-23-15(10-20)24-25-17/h6-9,13H,2-5,10,20H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyXZKCSIWSTJQPNI-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.61
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 120566479) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID120566479
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C2CCCC2)sc1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C19H22N6OS/c1-11-16(27-19(21-11)13-4-2-3-5-13)18(26)22-14-8-6-12(7-9-14)17-23-15(10-20)24-25-17/h6-9,13H,2-5,10,20H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyXZKCSIWSTJQPNI-UHFFFAOYSA-N
XLogP3.61
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120566438
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122081209
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
CID 120567004
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792
2-[3-[(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetic acid
CID 119224780

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide (CID 120566479) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(C2CCCC2)sc1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XZKCSIWSTJQPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-11-16(27-19(21-11)13-4-2-3-5-13)18(26)22-14-8-6-12(7-9-14)17-23-15(10-20)24-25-17/h6-9,13H,2-5,10,20H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 120566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).