N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C21H21N5O2S — CID 38621683

IUPACN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H21N5O2S/c27-19-2-1-11-26(19)18-9-5-15(6-10-18)12-22-20(28)17-7-3-16(4-8-17)13-29-21-23-14-24-25-21/h3-10,14H,1-2,11-13H2,(H,22,28)(H,23,24,25)
InChIKeyCOQUPZWXYJTPHR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.15
Rot. Bonds7

About N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 38621683) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID38621683
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H21N5O2S/c27-19-2-1-11-26(19)18-9-5-15(6-10-18)12-22-20(28)17-7-3-16(4-8-17)13-29-21-23-14-24-25-21/h3-10,14H,1-2,11-13H2,(H,22,28)(H,23,24,25)
InChIKeyCOQUPZWXYJTPHR-UHFFFAOYSA-N
XLogP3.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 50944989
4-[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenoxy]benzamide
CID 56545380
3,4-dimethoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588467
N-[[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55756708
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
4-(dimethylsulfamoyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588864
4-(1,3,4-oxadiazol-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589526
5-hydroxy-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 75370768
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 35075194
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165424880

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 38621683) is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is COQUPZWXYJTPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-19-2-1-11-26(19)18-9-5-15(6-10-18)12-22-20(28)17-7-3-16(4-8-17)13-29-21-23-14-24-25-21/h3-10,14H,1-2,11-13H2,(H,22,28)(H,23,24,25).
What are the key properties of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 38621683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).