3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile

C14H21N3OS — CID 106924756

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C14H21N3OS/c1-3-7-16-14(10-15)6-4-5-12(8-14)19-13-17-11(2)9-18-13/h9,12,16H,3-8H2,1-2H3
InChIKeyRKBMTWRHISVKFB-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.28
Rot. Bonds5

About 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile

3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 106924756) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID106924756
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C14H21N3OS/c1-3-7-16-14(10-15)6-4-5-12(8-14)19-13-17-11(2)9-18-13/h9,12,16H,3-8H2,1-2H3
InChIKeyRKBMTWRHISVKFB-UHFFFAOYSA-N
XLogP3.28
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile (CID 106924756) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(Sc2nc(C)co2)C1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is RKBMTWRHISVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-7-16-14(10-15)6-4-5-12(8-14)19-13-17-11(2)9-18-13/h9,12,16H,3-8H2,1-2H3.
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 279.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 106924756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).