[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate

C28H37N5O4S — CID 91152793

IUPAC[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCN(C)C(c1cccs1)C1CCC(NC(=O)CNC(=O)Oc2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1
InChIInChI=1S/C28H37N5O4S/c1-28(2,3)20-12-8-19(9-13-20)25-31-27(37-32-25)36-26(35)29-17-23(34)30-21-14-10-18(11-15-21)24(33(4)5)22-7-6-16-38-22/h6-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyVVTDCLSDYYSQPK-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.16
Rot. Bonds8

About [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate

[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate (PubChem CID 91152793) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
PubChem CID91152793
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC Name[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCN(C)C(c1cccs1)C1CCC(NC(=O)CNC(=O)Oc2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1
InChIInChI=1S/C28H37N5O4S/c1-28(2,3)20-12-8-19(9-13-20)25-31-27(37-32-25)36-26(35)29-17-23(34)30-21-14-10-18(11-15-21)24(33(4)5)22-7-6-16-38-22/h6-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyVVTDCLSDYYSQPK-UHFFFAOYSA-N
XLogP5.16
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl) N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate
CID 25116225
N-[2-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 25116457
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 140543006
N-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]methyl]-2-thiophen-2-ylacetamide
CID 66994303
N-[2-(cyclopropylamino)-2-oxoethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 8964239
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 66703135
N-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-4-fluorobenzamide
CID 66993904
1-cyclohexyl-N,N-dimethyl-1-thiophen-2-ylmethanamine
CID 68703727
4-tert-butyl-N-[2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]benzamide
CID 110877644
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46323990
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
CID 66702747
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18163813

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate (CID 91152793) is [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate is CN(C)C(c1cccs1)C1CCC(NC(=O)CNC(=O)Oc2nc(-c3ccc(C(C)(C)C)cc3)no2)CC1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate?
The InChIKey is VVTDCLSDYYSQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-28(2,3)20-12-8-19(9-13-20)25-31-27(37-32-25)36-26(35)29-17-23(34)30-21-14-10-18(11-15-21)24(33(4)5)22-7-6-16-38-22/h6-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate?
[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate has a molecular weight of 539.70 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl] N-[2-[[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 91152793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).