N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide

C26H31N3O2S — CID 20916829

IUPACN-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCN3CCCCCC3)cc2)nc1CSc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-20-24(19-32-23-9-5-4-6-10-23)28-26(31-20)22-13-11-21(12-14-22)25(30)27-15-18-29-16-7-2-3-8-17-29/h4-6,9-14H,2-3,7-8,15-19H2,1H3,(H,27,30)
InChIKeyUEZIGZAJHKPKES-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.55
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide

N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 20916829) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
PubChem CID20916829
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCN3CCCCCC3)cc2)nc1CSc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-20-24(19-32-23-9-5-4-6-10-23)28-26(31-20)22-13-11-21(12-14-22)25(30)27-15-18-29-16-7-2-3-8-17-29/h4-6,9-14H,2-3,7-8,15-19H2,1H3,(H,27,30)
InChIKeyUEZIGZAJHKPKES-UHFFFAOYSA-N
XLogP5.55
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916826
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20916919
N-butan-2-yl-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916786
N-(2-methylcyclohexyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916814
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
N-[(2-ethoxyphenyl)methyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916833
N-(4-ethoxyphenyl)-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 46277718
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
CID 92764994
4-[5-methyl-4-[(4-methylphenyl)sulfanylmethyl]-1,3-oxazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20916740
4-[4-[(4-ethylphenyl)sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoic acid
CID 53213346
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide (CID 20916829) is N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide is Cc1oc(-c2ccc(C(=O)NCCN3CCCCCC3)cc2)nc1CSc1ccccc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide?
The InChIKey is UEZIGZAJHKPKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-20-24(19-32-23-9-5-4-6-10-23)28-26(31-20)22-13-11-21(12-14-22)25(30)27-15-18-29-16-7-2-3-8-17-29/h4-6,9-14H,2-3,7-8,15-19H2,1H3,(H,27,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide?
N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 20916829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).