1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide

C21H30N6O2 — CID 120642634

IUPAC1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)13-23-18(28)15-5-7-16(8-6-15)19(29)25-20-24-17(26-27(20)4)14-9-11-22-12-10-14/h5-8,14,22H,9-13H2,1-4H3,(H,23,28)(H,24,25,26,29)
InChIKeyPUAUHTRISBHFQO-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.31
Rot. Bonds5

About 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide

1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide (PubChem CID 120642634) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
PubChem CID120642634
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)13-23-18(28)15-5-7-16(8-6-15)19(29)25-20-24-17(26-27(20)4)14-9-11-22-12-10-14/h5-8,14,22H,9-13H2,1-4H3,(H,23,28)(H,24,25,26,29)
InChIKeyPUAUHTRISBHFQO-UHFFFAOYSA-N
XLogP2.31
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643371
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
N-[2-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzamide;hydrochloride
CID 120642991
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643906
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
CID 120642931
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120643486
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide (CID 120642634) is 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide is Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide?
The InChIKey is PUAUHTRISBHFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-21(2,3)13-23-18(28)15-5-7-16(8-6-15)19(29)25-20-24-17(26-27(20)4)14-9-11-22-12-10-14/h5-8,14,22H,9-13H2,1-4H3,(H,23,28)(H,24,25,26,29).
What are the key properties of 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide?
1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 120642634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).