5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile

C20H22N6O3S — CID 16646379

IUPAC5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C20H22N6O3S/c21-14-18-20(23-8-3-10-25-13-9-22-15-25)29-19(24-18)16-4-6-17(7-5-16)30(27,28)26-11-1-2-12-26/h4-7,9,13,15,23H,1-3,8,10-12H2
InChIKeyNTSOONDVHQDMKL-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.70
Rot. Bonds8

About 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile

5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 16646379) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID16646379
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C20H22N6O3S/c21-14-18-20(23-8-3-10-25-13-9-22-15-25)29-19(24-18)16-4-6-17(7-5-16)30(27,28)26-11-1-2-12-26/h4-7,9,13,15,23H,1-3,8,10-12H2
InChIKeyNTSOONDVHQDMKL-UHFFFAOYSA-N
XLogP2.70
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-imidazol-1-ylpropylamino)-2-(4-morpholin-4-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile
CID 16646329
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-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858803
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
CID 4704867
2-(3-imidazol-1-ylpropylamino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17066686
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
5-(3-imidazol-1-ylpropylamino)-2-(2-phenylcyclopropyl)-1,3-oxazole-4-carbonitrile
CID 73253910
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858787
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646528
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 16646600

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile (CID 16646379) is 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is NTSOONDVHQDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-14-18-20(23-8-3-10-25-13-9-22-15-25)29-19(24-18)16-4-6-17(7-5-16)30(27,28)26-11-1-2-12-26/h4-7,9,13,15,23H,1-3,8,10-12H2.
What are the key properties of 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile?
5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 426.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropylamino)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).