5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H23BrN4OS — CID 30880322

IUPAC5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C19H23BrN4OS/c1-11-8-12(2)10-23(9-11)16(14-4-6-15(20)7-5-14)17-18(25)24-19(26-17)21-13(3)22-24/h4-7,11-12,16,25H,8-10H2,1-3H3/t11-,12-,16-/m0/s1
InChIKeyBFGPWIUEHZHZRY-MKBNYLNASA-N
MW435.39 g/mol
LogP4.63
Rot. Bonds3

About 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30880322) has the molecular formula C19H23BrN4OS and a molecular weight of 435.39 g/mol. Its IUPAC name is 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30880322
Molecular FormulaC19H23BrN4OS
Molecular Weight435.39 g/mol
Exact Mass434.08
IUPAC Name5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1
InChIInChI=1S/C19H23BrN4OS/c1-11-8-12(2)10-23(9-11)16(14-4-6-15(20)7-5-14)17-18(25)24-19(26-17)21-13(3)22-24/h4-7,11-12,16,25H,8-10H2,1-3H3/t11-,12-,16-/m0/s1
InChIKeyBFGPWIUEHZHZRY-MKBNYLNASA-N
XLogP4.63
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104806
5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880499
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105128
5-[(3,5-dimethylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3629864
5-[(4-bromophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4087136
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199109
5-[(4-bromophenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3686827
5-[(S)-(3-chlorophenyl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880921
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105292
5-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7102290
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280414
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373095

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30880322) is 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3ccc(Br)cc3)N3C[C@@H](C)C[C@H](C)C3)c(O)n2n1.
What is the InChIKey of 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is BFGPWIUEHZHZRY-MKBNYLNASA-N. The full InChI is InChI=1S/C19H23BrN4OS/c1-11-8-12(2)10-23(9-11)16(14-4-6-15(20)7-5-14)17-18(25)24-19(26-17)21-13(3)22-24/h4-7,11-12,16,25H,8-10H2,1-3H3/t11-,12-,16-/m0/s1.
What are the key properties of 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 435.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30880322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).