3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide

C19H22N6O2S — CID 122636822

IUPAC3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCc1cc(Nc2ncn(C(=O)N(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C19H22N6O2S/c1-12-7-13(15-10-20-16(28-15)19(27)5-4-6-19)9-14(8-12)22-17-21-11-25(23-17)18(26)24(2)3/h7-11,27H,4-6H2,1-3H3,(H,22,23)
InChIKeyNXFTXUMZGFBCHY-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.35
Rot. Bonds4

About 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide

3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide (PubChem CID 122636822) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide
PubChem CID122636822
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCc1cc(Nc2ncn(C(=O)N(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C19H22N6O2S/c1-12-7-13(15-10-20-16(28-15)19(27)5-4-6-19)9-14(8-12)22-17-21-11-25(23-17)18(26)24(2)3/h7-11,27H,4-6H2,1-3H3,(H,22,23)
InChIKeyNXFTXUMZGFBCHY-UHFFFAOYSA-N
XLogP3.35
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cis-(1S,4R)-4-[5-[3-[(1-cyclobutyl-1,2,4-triazol-3-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 118165819
carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol
CID 122667763
1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol
CID 141308931
4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol
CID 67430566
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389
1-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67433915
2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
CID 67432985
4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one
CID 70926557
2-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]acetic acid
CID 67432875
(4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate
CID 67257964
(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
CID 67258398
methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]propanoate
CID 67248808

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide (CID 122636822) is 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide is Cc1cc(Nc2ncn(C(=O)N(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.
What is the InChIKey of 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is NXFTXUMZGFBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12-7-13(15-10-20-16(28-15)19(27)5-4-6-19)9-14(8-12)22-17-21-11-25(23-17)18(26)24(2)3/h7-11,27H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 122636822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).