[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate

C22H22BrN3O5 — CID 69252686

IUPAC[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC2CCC(O)CC2)c1
InChIInChI=1S/C22H22BrN3O5/c1-12-19(20(26-31-12)13-2-4-15(23)5-3-13)21(28)14-10-18(24-11-14)30-22(29)25-16-6-8-17(27)9-7-16/h2-5,10-11,16-17,24,27H,6-9H2,1H3,(H,25,29)
InChIKeyBLSUXJVCORIWBB-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.36
Rot. Bonds5

About [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate

[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate (PubChem CID 69252686) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate.

Molecular Properties

Compound Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
PubChem CID69252686
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC2CCC(O)CC2)c1
InChIInChI=1S/C22H22BrN3O5/c1-12-19(20(26-31-12)13-2-4-15(23)5-3-13)21(28)14-10-18(24-11-14)30-22(29)25-16-6-8-17(27)9-7-16/h2-5,10-11,16-17,24,27H,6-9H2,1H3,(H,25,29)
InChIKeyBLSUXJVCORIWBB-UHFFFAOYSA-N
XLogP4.36
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate?
The IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate (CID 69252686) is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate.
What is the SMILES notation for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate?
The canonical SMILES for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate is Cc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC2CCC(O)CC2)c1.
What is the InChIKey of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate?
The InChIKey is BLSUXJVCORIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-12-19(20(26-31-12)13-2-4-15(23)5-3-13)21(28)14-10-18(24-11-14)30-22(29)25-16-6-8-17(27)9-7-16/h2-5,10-11,16-17,24,27H,6-9H2,1H3,(H,25,29).
What are the key properties of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate?
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate has a molecular weight of 488.34 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate is sourced from PubChem (CID 69252686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).