N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C21H21N3O2S — CID 60518059

IUPACN-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CSc1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(16-6-8-18(9-7-16)24-21(26)17-4-5-17)23-20(25)13-27-19-10-2-15(12-22)3-11-19/h2-3,6-11,14,17H,4-5,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyXFDUJHDIPRWVKW-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.88
Rot. Bonds7

About N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 60518059) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID60518059
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CSc1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(16-6-8-18(9-7-16)24-21(26)17-4-5-17)23-20(25)13-27-19-10-2-15(12-22)3-11-19/h2-3,6-11,14,17H,4-5,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyXFDUJHDIPRWVKW-UHFFFAOYSA-N
XLogP3.88
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[[2-(2-cyanophenoxy)acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 134021122
2-(4-acetamidophenyl)sulfanyl-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 55325957
N-[4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059347
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119288587
N-[4-[1-[(2-naphthalen-2-ylacetyl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46468266
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882
methyl 5-[[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]amino]-5-oxopentanoate
CID 97347644
N-[4-(2-amino-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19317764
N-[4-[1-(methylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43507625
N-(4-cyanophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630510
N-[4-[1-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 86860974

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 60518059) is N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)CSc1ccc(C#N)cc1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is XFDUJHDIPRWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(16-6-8-18(9-7-16)24-21(26)17-4-5-17)23-20(25)13-27-19-10-2-15(12-22)3-11-19/h2-3,6-11,14,17H,4-5,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-(4-cyanophenyl)sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 60518059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).