2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile

C26H25N3O2S — CID 55918529

IUPAC2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESCOc1ccc(N2CCCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C26H25N3O2S/c1-31-22-13-11-21(12-14-22)28-15-6-16-29(18-17-28)26(30)23-8-3-5-10-25(23)32-24-9-4-2-7-20(24)19-27/h2-5,7-14H,6,15-18H2,1H3
InChIKeyWLXIRMBBYKKMTD-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.07
Rot. Bonds5

About 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile

2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile (PubChem CID 55918529) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
PubChem CID55918529
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESCOc1ccc(N2CCCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C26H25N3O2S/c1-31-22-13-11-21(12-14-22)28-15-6-16-29(18-17-28)26(30)23-8-3-5-10-25(23)32-24-9-4-2-7-20(24)19-27/h2-5,7-14H,6,15-18H2,1H3
InChIKeyWLXIRMBBYKKMTD-UHFFFAOYSA-N
XLogP5.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55982546
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 55376450
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33216942
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile (CID 55918529) is 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile is COc1ccc(N2CCCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile?
The InChIKey is WLXIRMBBYKKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-31-22-13-11-21(12-14-22)28-15-6-16-29(18-17-28)26(30)23-8-3-5-10-25(23)32-24-9-4-2-7-20(24)19-27/h2-5,7-14H,6,15-18H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile?
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile has a molecular weight of 443.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 55918529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).