2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine

C16H22N2OS — CID 64647811

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1Sc1nc2ccccc2o1
InChIInChI=1S/C16H22N2OS/c1-16(2)9-8-12(17-3)14(10-16)20-15-18-11-6-4-5-7-13(11)19-15/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyRIAAJMQMLDPWRJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.09
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine

2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64647811) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64647811
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1Sc1nc2ccccc2o1
InChIInChI=1S/C16H22N2OS/c1-16(2)9-8-12(17-3)14(10-16)20-15-18-11-6-4-5-7-13(11)19-15/h4-7,12,14,17H,8-10H2,1-3H3
InChIKeyRIAAJMQMLDPWRJ-UHFFFAOYSA-N
XLogP4.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-4,4-dimethylcyclohexan-1-amine
CID 64648781
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethyl-4-methylcyclohexan-1-amine
CID 64650161
3-(1,3-benzoxazol-2-ylsulfanyl)-N-propyloxan-4-amine
CID 64649376
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79645704
4-(1,3-benzoxazol-2-yl)-N-methylcyclohexan-1-amine
CID 116999923
S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
CID 18834305
3-(1,3-benzoxazol-2-ylsulfanyl)oxolan-2-one
CID 2948558
(2S)-1-(1-adamantyl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 8893915
N-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 64634486
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)thiolane 1,1-dioxide
CID 40557013
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 51707862

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine (CID 64647811) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1Sc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is RIAAJMQMLDPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2)9-8-12(17-3)14(10-16)20-15-18-11-6-4-5-7-13(11)19-15/h4-7,12,14,17H,8-10H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine?
2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64647811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).