4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile

C16H21N3OS — CID 64710758

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1nc2ccccc2o1
InChIInChI=1S/C16H21N3OS/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3
InChIKeyGTPXVRCHANFSMP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.98
Rot. Bonds7

About 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile

4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 64710758) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
PubChem CID64710758
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1nc2ccccc2o1
InChIInChI=1S/C16H21N3OS/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3
InChIKeyGTPXVRCHANFSMP-UHFFFAOYSA-N
XLogP3.98
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64710160
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64712096
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methoxypropyl)propan-1-amine
CID 62578737
1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
CID 64650346

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile (CID 64710758) is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is GTPXVRCHANFSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-9-18-16(3,11-17)10-12(2)21-15-19-13-7-5-6-8-14(13)20-15/h5-8,12,18H,4,9-10H2,1-3H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile?
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 303.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64710758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).