5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide

C22H20N6O2S — CID 78849677

IUPAC5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(NC(=O)Nc2ccccc2)s1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15(16-7-9-18(10-8-16)28-14-23-13-24-28)25-21(29)19-11-12-20(31-19)27-22(30)26-17-5-3-2-4-6-17/h2-15H,1H3,(H,25,29)(H2,26,27,30)
InChIKeyBYHCUBAGECLNAY-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.46
Rot. Bonds6

About 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide

5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 78849677) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID78849677
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(NC(=O)Nc2ccccc2)s1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15(16-7-9-18(10-8-16)28-14-23-13-24-28)25-21(29)19-11-12-20(31-19)27-22(30)26-17-5-3-2-4-6-17/h2-15H,1H3,(H,25,29)(H2,26,27,30)
InChIKeyBYHCUBAGECLNAY-UHFFFAOYSA-N
XLogP4.46
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(phenylcarbamoylamino)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 78846553
1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
5-acetamido-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 24610948
3-phenoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582876
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
N-[3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633487
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 40811999
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
4-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-2-carboxamide
CID 95784465
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884

Frequently Asked Questions

What is the IUPAC name of 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide (CID 78849677) is 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(NC(=O)Nc2ccccc2)s1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is BYHCUBAGECLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-15(16-7-9-18(10-8-16)28-14-23-13-24-28)25-21(29)19-11-12-20(31-19)27-22(30)26-17-5-3-2-4-6-17/h2-15H,1H3,(H,25,29)(H2,26,27,30).
What are the key properties of 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?
5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 78849677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).