4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide

C22H27N5O2 — CID 86837299

IUPAC4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-17-6-7-20(29-2)18(15-17)8-10-25-22(28)27-12-4-11-26(13-14-27)21-19(16-23)5-3-9-24-21/h3,5-7,9,15H,4,8,10-14H2,1-2H3,(H,25,28)
InChIKeyCRAYBBLUAORVTO-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.73
Rot. Bonds5

About 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide

4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 86837299) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID86837299
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)N1CCCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-17-6-7-20(29-2)18(15-17)8-10-25-22(28)27-12-4-11-26(13-14-27)21-19(16-23)5-3-9-24-21/h3,5-7,9,15H,4,8,10-14H2,1-2H3,(H,25,28)
InChIKeyCRAYBBLUAORVTO-UHFFFAOYSA-N
XLogP2.73
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(3-cyano-2-pyridinyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86915013
4-(3-cyano-2-pyridinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,4-diazepane-1-carboxamide
CID 86837586
4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
CID 86837353
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
N-[2-(2,4-dimethylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 48637282
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 134032020
2-[4-[4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456470
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-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55456082
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 86837299) is 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide is COc1ccc(C)cc1CCNC(=O)N1CCCN(c2ncccc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CRAYBBLUAORVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-17-6-7-20(29-2)18(15-17)8-10-25-22(28)27-12-4-11-26(13-14-27)21-19(16-23)5-3-9-24-21/h3,5-7,9,15H,4,8,10-14H2,1-2H3,(H,25,28).
What are the key properties of 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-pyridinyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).