2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C25H25N5O2S2 — CID 2562636

IUPAC2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C25H25N5O2S2/c1-3-30-23(21-14-9-15-33-21)28-29-25(30)34-16-22(31)27-20-13-8-7-12-19(20)24(32)26-17(2)18-10-5-4-6-11-18/h4-15,17H,3,16H2,1-2H3,(H,26,32)(H,27,31)/t17-/m1/s1
InChIKeyPIDCEVNEGPEBAS-QGZVFWFLSA-N
MW491.64 g/mol
LogP5.25
Rot. Bonds9

About 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 2562636) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID2562636
Molecular FormulaC25H25N5O2S2
Molecular Weight491.64 g/mol
Exact Mass491.14
IUPAC Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C25H25N5O2S2/c1-3-30-23(21-14-9-15-33-21)28-29-25(30)34-16-22(31)27-20-13-8-7-12-19(20)24(32)26-17(2)18-10-5-4-6-11-18/h4-15,17H,3,16H2,1-2H3,(H,26,32)(H,27,31)/t17-/m1/s1
InChIKeyPIDCEVNEGPEBAS-QGZVFWFLSA-N
XLogP5.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7181909
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18097647
N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 41201832
2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 112784936
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 2562636) is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is PIDCEVNEGPEBAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-3-30-23(21-14-9-15-33-21)28-29-25(30)34-16-22(31)27-20-13-8-7-12-19(20)24(32)26-17(2)18-10-5-4-6-11-18/h4-15,17H,3,16H2,1-2H3,(H,26,32)(H,27,31)/t17-/m1/s1.
What are the key properties of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 2562636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).