5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide

C21H26ClN3O2S — CID 167913221

IUPAC5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2cc(Cl)ccc2NCC2CCCCC2)s1
InChIInChI=1S/C21H26ClN3O2S/c1-14(26)23-13-17-8-10-20(28-17)21(27)25-19-11-16(22)7-9-18(19)24-12-15-5-3-2-4-6-15/h7-11,15,24H,2-6,12-13H2,1H3,(H,23,26)(H,25,27)
InChIKeyZMYXYZRMXUOTNX-UHFFFAOYSA-N
MW419.98 g/mol
LogP5.28
Rot. Bonds7

About 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide

5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide (PubChem CID 167913221) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide
PubChem CID167913221
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2cc(Cl)ccc2NCC2CCCCC2)s1
InChIInChI=1S/C21H26ClN3O2S/c1-14(26)23-13-17-8-10-20(28-17)21(27)25-19-11-16(22)7-9-18(19)24-12-15-5-3-2-4-6-15/h7-11,15,24H,2-6,12-13H2,1H3,(H,23,26)(H,25,27)
InChIKeyZMYXYZRMXUOTNX-UHFFFAOYSA-N
XLogP5.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide (CID 167913221) is 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide is CC(=O)NCc1ccc(C(=O)Nc2cc(Cl)ccc2NCC2CCCCC2)s1.
What is the InChIKey of 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is ZMYXYZRMXUOTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-14(26)23-13-17-8-10-20(28-17)21(27)25-19-11-16(22)7-9-18(19)24-12-15-5-3-2-4-6-15/h7-11,15,24H,2-6,12-13H2,1H3,(H,23,26)(H,25,27).
What are the key properties of 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide?
5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 419.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetamidomethyl)-N-[5-chloro-2-(cyclohexylmethylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 167913221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).