2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C25H21N5OS — CID 60575536

IUPAC2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H21N5OS/c26-17-19-7-1-3-10-22(19)32-23-11-4-2-9-21(23)25(31)30-14-6-13-29(15-16-30)24-20(18-27)8-5-12-28-24/h1-5,7-12H,6,13-16H2
InChIKeySCZVIIYPOFKKTG-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 60575536) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID60575536
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H21N5OS/c26-17-19-7-1-3-10-22(19)32-23-11-4-2-9-21(23)25(31)30-14-6-13-29(15-16-30)24-20(18-27)8-5-12-28-24/h1-5,7-12H,6,13-16H2
InChIKeySCZVIIYPOFKKTG-UHFFFAOYSA-N
XLogP4.33
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 55918529
2-[4-[2-(cyclohexylmethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86957352
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 60575536) is 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1ccccc1Sc1ccccc1C(=O)N1CCCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is SCZVIIYPOFKKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c26-17-19-7-1-3-10-22(19)32-23-11-4-2-9-21(23)25(31)30-14-6-13-29(15-16-30)24-20(18-27)8-5-12-28-24/h1-5,7-12H,6,13-16H2.
What are the key properties of 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 60575536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).