3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C25H28N4O4S — CID 42376812

IUPAC3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)c1ccc(C)cc1C)CC2
InChIInChI=1S/C25H28N4O4S/c1-16-5-6-19(17(2)11-16)24(31)28-8-7-20-23(21(33-4)12-22(30)29(20)10-9-28)25(32)27(3)13-18-14-34-15-26-18/h5-6,11-12,14-15H,7-10,13H2,1-4H3
InChIKeyTWRYERPVHKTNJC-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.90
Rot. Bonds5

About 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 42376812) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID42376812
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)c1ccc(C)cc1C)CC2
InChIInChI=1S/C25H28N4O4S/c1-16-5-6-19(17(2)11-16)24(31)28-8-7-20-23(21(33-4)12-22(30)29(20)10-9-28)25(32)27(3)13-18-14-34-15-26-18/h5-6,11-12,14-15H,7-10,13H2,1-4H3
InChIKeyTWRYERPVHKTNJC-UHFFFAOYSA-N
XLogP2.90
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 42376812) is 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)c1ccc(C)cc1C)CC2.
What is the InChIKey of 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is TWRYERPVHKTNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-5-6-19(17(2)11-16)24(31)28-8-7-20-23(21(33-4)12-22(30)29(20)10-9-28)25(32)27(3)13-18-14-34-15-26-18/h5-6,11-12,14-15H,7-10,13H2,1-4H3.
What are the key properties of 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylbenzoyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 42376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).