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

C21H28N4OS — CID 98373095

IUPAC2-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
SMILESCc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCC[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-13(2)16-7-9-17(10-8-16)18(24-11-5-6-14(3)12-24)19-20(26)25-21(27-19)22-15(4)23-25/h7-10,13-14,18,26H,5-6,11-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyPWSSKSYDSPYWTM-RDTXWAMCSA-N
MW384.55 g/mol
LogP4.75
Rot. Bonds4

About 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

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 (PubChem CID 98373095) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID98373095
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-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
SMILESCc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCC[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4OS/c1-13(2)16-7-9-17(10-8-16)18(24-11-5-6-14(3)12-24)19-20(26)25-21(27-19)22-15(4)23-25/h7-10,13-14,18,26H,5-6,11-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyPWSSKSYDSPYWTM-RDTXWAMCSA-N
XLogP4.75
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373051
5-[(R)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105098
5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199000
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)-(3-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880889
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881061
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
2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280274
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCC[C@@H](C)C3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is PWSSKSYDSPYWTM-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-13(2)16-7-9-17(10-8-16)18(24-11-5-6-14(3)12-24)19-20(26)25-21(27-19)22-15(4)23-25/h7-10,13-14,18,26H,5-6,11-12H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98373095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).