2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C21H25N5O2S2 — CID 19720647

IUPAC2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC(C)c1cc(-c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C(C)C)cs1
InChIInChI=1S/C21H25N5O2S2/c1-12(2)17-9-14(10-29-17)20-24-25-21(26(20)13(3)4)30-11-18(27)23-16-8-6-5-7-15(16)19(22)28/h5-10,12-13H,11H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyIDMZWADADQEUDQ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.54
Rot. Bonds8

About 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 19720647) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID19720647
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC(C)c1cc(-c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C(C)C)cs1
InChIInChI=1S/C21H25N5O2S2/c1-12(2)17-9-14(10-29-17)20-24-25-21(26(20)13(3)4)30-11-18(27)23-16-8-6-5-7-15(16)19(22)28/h5-10,12-13H,11H2,1-4H3,(H2,22,28)(H,23,27)
InChIKeyIDMZWADADQEUDQ-UHFFFAOYSA-N
XLogP4.54
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720635
N-(5-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720653
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720615
2-[[2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17299287
methyl 2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19720671
N-(2-ethoxyphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719098
N-(2-methylphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720306
methyl 4-(4-methylphenyl)-2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19720597
N-(2-methoxyphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720473
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720161
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719864
2-[[2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 19727215

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 19720647) is 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C(C)C)cs1.
What is the InChIKey of 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is IDMZWADADQEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-12(2)17-9-14(10-29-17)20-24-25-21(26(20)13(3)4)30-11-18(27)23-16-8-6-5-7-15(16)19(22)28/h5-10,12-13H,11H2,1-4H3,(H2,22,28)(H,23,27).
What are the key properties of 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 443.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 19720647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).