3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C29H30N4O6S2 — CID 122417336

IUPAC3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1
InChIInChI=1S/C29H30N4O6S2/c1-19(18-37-2)38-22-14-20(15-23(16-22)39-21-7-9-24(10-8-21)41(3,35)36)28(34)32-29-31-25-11-13-33(17-26(25)40-29)27-6-4-5-12-30-27/h4-10,12,14-16,19H,11,13,17-18H2,1-3H3,(H,31,32,34)
InChIKeyWPECPNUUNMGYNL-UHFFFAOYSA-N
MW594.72 g/mol
LogP4.96
Rot. Bonds10

About 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 122417336) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID122417336
Molecular FormulaC29H30N4O6S2
Molecular Weight594.72 g/mol
Exact Mass594.16
IUPAC Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1
InChIInChI=1S/C29H30N4O6S2/c1-19(18-37-2)38-22-14-20(15-23(16-22)39-21-7-9-24(10-8-21)41(3,35)36)28(34)32-29-31-25-11-13-33(17-26(25)40-29)27-6-4-5-12-30-27/h4-10,12,14-16,19H,11,13,17-18H2,1-3H3,(H,31,32,34)
InChIKeyWPECPNUUNMGYNL-UHFFFAOYSA-N
XLogP4.96
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 122417336) is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1.
What is the InChIKey of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is WPECPNUUNMGYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c1-19(18-37-2)38-22-14-20(15-23(16-22)39-21-7-9-24(10-8-21)41(3,35)36)28(34)32-29-31-25-11-13-33(17-26(25)40-29)27-6-4-5-12-30-27/h4-10,12,14-16,19H,11,13,17-18H2,1-3H3,(H,31,32,34).
What are the key properties of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 594.72 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-pyridin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 122417336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).