6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one

C22H26N2O4S — CID 45161794

IUPAC6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCC3CC3)CN(C(=O)c3cccs3)CC2=O)c1
InChIInChI=1S/C22H26N2O4S/c1-27-18-5-2-4-17(10-18)11-23-12-19(28-15-16-7-8-16)13-24(14-21(23)25)22(26)20-6-3-9-29-20/h2-6,9-10,16,19H,7-8,11-15H2,1H3
InChIKeyNEROMCYNKAQWCY-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.04
Rot. Bonds7

About 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 45161794) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
PubChem CID45161794
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCC3CC3)CN(C(=O)c3cccs3)CC2=O)c1
InChIInChI=1S/C22H26N2O4S/c1-27-18-5-2-4-17(10-18)11-23-12-19(28-15-16-7-8-16)13-24(14-21(23)25)22(26)20-6-3-9-29-20/h2-6,9-10,16,19H,7-8,11-15H2,1H3
InChIKeyNEROMCYNKAQWCY-UHFFFAOYSA-N
XLogP3.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160705
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 26145137
(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26146126
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
CID 26139831
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159486
(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26135851

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one (CID 45161794) is 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one is COc1cccc(CN2CC(OCC3CC3)CN(C(=O)c3cccs3)CC2=O)c1.
What is the InChIKey of 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is NEROMCYNKAQWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-27-18-5-2-4-17(10-18)11-23-12-19(28-15-16-7-8-16)13-24(14-21(23)25)22(26)20-6-3-9-29-20/h2-6,9-10,16,19H,7-8,11-15H2,1H3.
What are the key properties of 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 414.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45161794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).