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

C25H28N4O4S — CID 42500815

IUPAC9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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)Cc1cccc(C)c1)CC2
InChIInChI=1S/C25H28N4O4S/c1-17-5-4-6-18(11-17)12-22(30)28-8-7-20-24(21(33-3)13-23(31)29(20)10-9-28)25(32)27(2)14-19-15-34-16-26-19/h4-6,11,13,15-16H,7-10,12,14H2,1-3H3
InChIKeyIIWKJSMXRLQGHX-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.52
Rot. Bonds6

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

9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 42500815) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID42500815
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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)Cc1cccc(C)c1)CC2
InChIInChI=1S/C25H28N4O4S/c1-17-5-4-6-18(11-17)12-22(30)28-8-7-20-24(21(33-3)13-23(31)29(20)10-9-28)25(32)27(2)14-19-15-34-16-26-19/h4-6,11,13,15-16H,7-10,12,14H2,1-3H3
InChIKeyIIWKJSMXRLQGHX-UHFFFAOYSA-N
XLogP2.52
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[(2,4-dimethylphenyl)methyl]-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 30852325
3-(imidazo[1,2-a]pyridine-2-carbonyl)-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382918
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 110854166
9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 126467242
3-[(4-fluorophenyl)methyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 28957581
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
CID 42166814
5-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26222159
2-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345906
methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26350284
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(2-thiophen-3-ylacetyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42449704

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 42500815) is 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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)Cc1cccc(C)c1)CC2.
What is the InChIKey of 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is IIWKJSMXRLQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-5-4-6-18(11-17)12-22(30)28-8-7-20-24(21(33-3)13-23(31)29(20)10-9-28)25(32)27(2)14-19-15-34-16-26-19/h4-6,11,13,15-16H,7-10,12,14H2,1-3H3.
What are the key properties of 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-N-methyl-3-[2-(3-methylphenyl)acetyl]-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 42500815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).