2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile

C20H27N5O3S — CID 16646436

IUPAC2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N
InChIInChI=1S/C20H27N5O3S/c1-24(2)14-11-22-20-18(15-21)23-19(28-20)16-7-9-17(10-8-16)29(26,27)25-12-5-3-4-6-13-25/h7-10,22H,3-6,11-14H2,1-2H3
InChIKeyHTDXHHLFZWKDMT-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.75
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile

2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 16646436) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
PubChem CID16646436
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N
InChIInChI=1S/C20H27N5O3S/c1-24(2)14-11-22-20-18(15-21)23-19(28-20)16-7-9-17(10-8-16)29(26,27)25-12-5-3-4-6-13-25/h7-10,22H,3-6,11-14H2,1-2H3
InChIKeyHTDXHHLFZWKDMT-UHFFFAOYSA-N
XLogP2.75
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 16646438
5-(oxolan-2-ylmethylamino)-2-(4-piperidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646289
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646379
5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858803
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040
5-(3-imidazol-1-ylpropylamino)-2-(4-morpholin-4-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646329
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646528
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858787
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 16646600
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile (CID 16646436) is 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile is CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is HTDXHHLFZWKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-24(2)14-11-22-20-18(15-21)23-19(28-20)16-7-9-17(10-8-16)29(26,27)25-12-5-3-4-6-13-25/h7-10,22H,3-6,11-14H2,1-2H3.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile?
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 417.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).