N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine

C27H33N3O3S — CID 10206026

IUPACN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine
SMILESCSc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C27H33N3O3S/c1-34-23-10-8-22(9-11-23)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
InChIKeyDKRZJNYTCPPKJJ-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.06
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine

N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine (PubChem CID 10206026) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine
PubChem CID10206026
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine
SMILESCSc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIInChI=1S/C27H33N3O3S/c1-34-23-10-8-22(9-11-23)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3
InChIKeyDKRZJNYTCPPKJJ-UHFFFAOYSA-N
XLogP6.06
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine (CID 10206026) is N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine is CSc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine?
The InChIKey is DKRZJNYTCPPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-34-23-10-8-22(9-11-23)24-18-27(33-28-24)30(16-6-15-29-13-4-2-3-5-14-29)19-21-7-12-25-26(17-21)32-20-31-25/h7-12,17-18H,2-6,13-16,19-20H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine?
N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine has a molecular weight of 479.65 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 10206026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).