N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine

C30H32BrN3O3S — CID 171336580

IUPACN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
SMILESCc1ccc(C(CNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1
InChIInChI=1S/C30H32BrN3O3S/c1-22-11-13-23(14-12-22)27(34-19-7-2-3-8-20-34)21-32-29-30(33-28(37-29)24-9-5-4-6-10-24)38(35,36)26-17-15-25(31)16-18-26/h4-6,9-18,27,32H,2-3,7-8,19-21H2,1H3
InChIKeyHEWJSJYKDRSGOW-UHFFFAOYSA-N
MW594.58 g/mol
LogP7.27
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine

N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine (PubChem CID 171336580) has the molecular formula C30H32BrN3O3S and a molecular weight of 594.58 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
PubChem CID171336580
Molecular FormulaC30H32BrN3O3S
Molecular Weight594.58 g/mol
Exact Mass593.13
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
SMILESCc1ccc(C(CNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1
InChIInChI=1S/C30H32BrN3O3S/c1-22-11-13-23(14-12-22)27(34-19-7-2-3-8-20-34)21-32-29-30(33-28(37-29)24-9-5-4-6-10-24)38(35,36)26-17-15-25(31)16-18-26/h4-6,9-18,27,32H,2-3,7-8,19-21H2,1H3
InChIKeyHEWJSJYKDRSGOW-UHFFFAOYSA-N
XLogP7.27
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1,3-oxazol-5-amine
CID 171336612
4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
CID 18824702
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
4-(benzenesulfonyl)-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18824880
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,3-oxazol-5-amine
CID 18825000
4-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(1-phenylethyl)-1,3-oxazol-5-amine
CID 18827175
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18825810
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18825794
4-(4-bromophenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-2-phenyl-1,3-oxazol-5-amine
CID 18824900
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 171336747
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine (CID 171336580) is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine is Cc1ccc(C(CNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine?
The InChIKey is HEWJSJYKDRSGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3S/c1-22-11-13-23(14-12-22)27(34-19-7-2-3-8-20-34)21-32-29-30(33-28(37-29)24-9-5-4-6-10-24)38(35,36)26-17-15-25(31)16-18-26/h4-6,9-18,27,32H,2-3,7-8,19-21H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine?
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine has a molecular weight of 594.58 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-(4-bromophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine is sourced from PubChem (CID 171336580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).