4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C28H31Cl2N5O3S — CID 15604689

IUPAC4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C28H31Cl2N5O3S/c1-2-31-28(38)35-13-4-12-34(14-15-35)24-9-7-20(17-23(24)33-27(37)25-5-3-16-39-25)26(36)32-11-10-19-6-8-21(29)18-22(19)30/h3,5-9,16-18H,2,4,10-15H2,1H3,(H,31,38)(H,32,36)(H,33,37)
InChIKeyKOPBAVHRODXFII-UHFFFAOYSA-N
MW588.56 g/mol
LogP5.52
Rot. Bonds8

About 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15604689) has the molecular formula C28H31Cl2N5O3S and a molecular weight of 588.56 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15604689
Molecular FormulaC28H31Cl2N5O3S
Molecular Weight588.56 g/mol
Exact Mass587.15
IUPAC Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C28H31Cl2N5O3S/c1-2-31-28(38)35-13-4-12-34(14-15-35)24-9-7-20(17-23(24)33-27(37)25-5-3-16-39-25)26(36)32-11-10-19-6-8-21(29)18-22(19)30/h3,5-9,16-18H,2,4,10-15H2,1H3,(H,31,38)(H,32,36)(H,33,37)
InChIKeyKOPBAVHRODXFII-UHFFFAOYSA-N
XLogP5.52
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15604689) is 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is KOPBAVHRODXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3S/c1-2-31-28(38)35-13-4-12-34(14-15-35)24-9-7-20(17-23(24)33-27(37)25-5-3-16-39-25)26(36)32-11-10-19-6-8-21(29)18-22(19)30/h3,5-9,16-18H,2,4,10-15H2,1H3,(H,31,38)(H,32,36)(H,33,37).
What are the key properties of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 588.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(thiophene-2-carbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).