3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide

C28H34N4O4S — CID 56598976

IUPAC3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C28H34N4O4S/c1-5-6-10-21(29-26(33)20-11-12-23(35-3)24(16-20)36-4)18-8-7-9-19(15-18)27(34)31-28-30-22-13-14-32(2)17-25(22)37-28/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,29,33)(H,30,31,34)/t21-/m1/s1
InChIKeyNYHXYBSLHAXDHQ-OAQYLSRUSA-N
MW522.67 g/mol
LogP5.06
Rot. Bonds10

About 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide

3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide (PubChem CID 56598976) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
PubChem CID56598976
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIInChI=1S/C28H34N4O4S/c1-5-6-10-21(29-26(33)20-11-12-23(35-3)24(16-20)36-4)18-8-7-9-19(15-18)27(34)31-28-30-22-13-14-32(2)17-25(22)37-28/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,29,33)(H,30,31,34)/t21-/m1/s1
InChIKeyNYHXYBSLHAXDHQ-OAQYLSRUSA-N
XLogP5.06
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide (CID 56598976) is 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide is CCCC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1.
What is the InChIKey of 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide?
The InChIKey is NYHXYBSLHAXDHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-5-6-10-21(29-26(33)20-11-12-23(35-3)24(16-20)36-4)18-8-7-9-19(15-18)27(34)31-28-30-22-13-14-32(2)17-25(22)37-28/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,29,33)(H,30,31,34)/t21-/m1/s1.
What are the key properties of 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide?
3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide has a molecular weight of 522.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(1R)-1-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pentyl]benzamide is sourced from PubChem (CID 56598976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).