N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N5O2S2 — CID 16511373

IUPACN-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O2S2/c1-26-17(8-16-3-2-4-29-16)24-25-20(26)30-12-18(27)22-19(28)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,13-15H,5-12H2,1H3,(H2,22,23,27,28)
InChIKeyQGKBDQXZZCQRHN-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.35
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16511373) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16511373
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC NameN-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O2S2/c1-26-17(8-16-3-2-4-29-16)24-25-20(26)30-12-18(27)22-19(28)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,13-15H,5-12H2,1H3,(H2,22,23,27,28)
InChIKeyQGKBDQXZZCQRHN-UHFFFAOYSA-N
XLogP3.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16511412
N-(4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742629
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381658
N-(1-adamantylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866608
N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757
4-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7742698
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
N-(1-adamantylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529209
N'-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 7742486
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7360245

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16511373) is N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cc2cccs2)nnc1SCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QGKBDQXZZCQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-26-17(8-16-3-2-4-29-16)24-25-20(26)30-12-18(27)22-19(28)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,13-15H,5-12H2,1H3,(H2,22,23,27,28).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16511373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).