N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide

C25H29N5O5S — CID 76692413

IUPACN-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide
SMILESCN1CC(C)(C)Cc2nc(Oc3cc(OC4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)sc2C1=O
InChIInChI=1S/C25H29N5O5S/c1-25(2)12-19-21(23(32)29(3)14-25)36-24(26-19)35-18-10-15(22(31)27-20-5-7-30(4)28-20)9-17(11-18)34-16-6-8-33-13-16/h5,7,9-11,16H,6,8,12-14H2,1-4H3,(H,27,28,31)
InChIKeyNNKSKAWAUYSXRV-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.74
Rot. Bonds6

About N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide

N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide (PubChem CID 76692413) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide
PubChem CID76692413
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC NameN-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide
SMILESCN1CC(C)(C)Cc2nc(Oc3cc(OC4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)sc2C1=O
InChIInChI=1S/C25H29N5O5S/c1-25(2)12-19-21(23(32)29(3)14-25)36-24(26-19)35-18-10-15(22(31)27-20-5-7-30(4)28-20)9-17(11-18)34-16-6-8-33-13-16/h5,7,9-11,16H,6,8,12-14H2,1-4H3,(H,27,28,31)
InChIKeyNNKSKAWAUYSXRV-UHFFFAOYSA-N
XLogP3.74
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide (CID 76692413) is N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide is CN1CC(C)(C)Cc2nc(Oc3cc(OC4CCOC4)cc(C(=O)Nc4ccn(C)n4)c3)sc2C1=O.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide?
The InChIKey is NNKSKAWAUYSXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-25(2)12-19-21(23(32)29(3)14-25)36-24(26-19)35-18-10-15(22(31)27-20-5-7-30(4)28-20)9-17(11-18)34-16-6-8-33-13-16/h5,7,9-11,16H,6,8,12-14H2,1-4H3,(H,27,28,31).
What are the key properties of N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide?
N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide has a molecular weight of 511.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-3-(oxolan-3-yloxy)-5-[(5,7,7-trimethyl-4-oxo-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-2-yl)oxy]benzamide is sourced from PubChem (CID 76692413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).