1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide

C21H22N10O3S — CID 84973047

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIInChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32)
InChIKeyUWMBHECVAPWYPU-UHFFFAOYSA-N
MW494.54 g/mol
LogP1.17
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 84973047) has the molecular formula C21H22N10O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID84973047
Molecular FormulaC21H22N10O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIInChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32)
InChIKeyUWMBHECVAPWYPU-UHFFFAOYSA-N
XLogP1.17
TPSA169.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide (CID 84973047) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide is Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is UWMBHECVAPWYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 84973047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).