3-(cyclohex-3-en-1-ylmethyl)-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

C23H30N4O3S — CID 126464955

IUPAC3-(cyclohex-3-en-1-ylmethyl)-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(CC1CC=CCC1)CC2
InChIInChI=1S/C23H30N4O3S/c1-25(14-18-15-31-16-24-18)23(29)22-19-8-9-26(13-17-6-4-3-5-7-17)10-11-27(19)21(28)12-20(22)30-2/h3-4,12,15-17H,5-11,13-14H2,1-2H3
InChIKeySIYRULWVVVOKSS-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.80
Rot. Bonds6

About 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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 126464955) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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 CID126464955
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name3-(cyclohex-3-en-1-ylmethyl)-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(CC1CC=CCC1)CC2
InChIInChI=1S/C23H30N4O3S/c1-25(14-18-15-31-16-24-18)23(29)22-19-8-9-26(13-17-6-4-3-5-7-17)10-11-27(19)21(28)12-20(22)30-2/h3-4,12,15-17H,5-11,13-14H2,1-2H3
InChIKeySIYRULWVVVOKSS-UHFFFAOYSA-N
XLogP2.80
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(cyclohex-3-en-1-ylmethyl)-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 with MolForge

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Related Compounds

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-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42501725
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
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
methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45181532
1-[(1S)-cyclohex-3-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 124568392
1-(cyclopropylmethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26214554
9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 28955554
1-(cyclohex-3-en-1-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)tetrazol-5-amine
CID 167861405
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
N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
CID 115592952
1-(cyclopropylmethyl)-N-methyl-5-(1-methylpiperidine-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45163183

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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 126464955) is 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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(CC1CC=CCC1)CC2.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethyl)-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 SIYRULWVVVOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-25(14-18-15-31-16-24-18)23(29)22-19-8-9-26(13-17-6-4-3-5-7-17)10-11-27(19)21(28)12-20(22)30-2/h3-4,12,15-17H,5-11,13-14H2,1-2H3.
What are the key properties of 3-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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 442.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethyl)-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 126464955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).