N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine

C18H22N2OS — CID 20651582

IUPACN-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
SMILESc1ccc2c(c1)OCCc1sc(NCC3CCCCC3)nc1-2
InChIInChI=1S/C18H22N2OS/c1-2-6-13(7-3-1)12-19-18-20-17-14-8-4-5-9-15(14)21-11-10-16(17)22-18/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,20)
InChIKeyLPBGJKWKUAVJSF-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.74
Rot. Bonds3

About N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine

N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine (PubChem CID 20651582) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
PubChem CID20651582
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
SMILESc1ccc2c(c1)OCCc1sc(NCC3CCCCC3)nc1-2
InChIInChI=1S/C18H22N2OS/c1-2-6-13(7-3-1)12-19-18-20-17-14-8-4-5-9-15(14)21-11-10-16(17)22-18/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,20)
InChIKeyLPBGJKWKUAVJSF-UHFFFAOYSA-N
XLogP4.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The IUPAC name of N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine (CID 20651582) is N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The canonical SMILES for N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine is c1ccc2c(c1)OCCc1sc(NCC3CCCCC3)nc1-2.
What is the InChIKey of N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The InChIKey is LPBGJKWKUAVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-6-13(7-3-1)12-19-18-20-17-14-8-4-5-9-15(14)21-11-10-16(17)22-18/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,20).
What are the key properties of N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine has a molecular weight of 314.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 20651582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).