N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide

C21H21N5OS3 — CID 24665793

IUPACN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C(NC(=O)CSc2nnnn2CCc2cccs2)c2cccs2)cc1
InChIInChI=1S/C21H21N5OS3/c1-15-6-8-16(9-7-15)20(18-5-3-13-29-18)22-19(27)14-30-21-23-24-25-26(21)11-10-17-4-2-12-28-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,27)
InChIKeyFKDNKWZXOSGAFQ-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.35
Rot. Bonds9

About N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 24665793) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID24665793
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C(NC(=O)CSc2nnnn2CCc2cccs2)c2cccs2)cc1
InChIInChI=1S/C21H21N5OS3/c1-15-6-8-16(9-7-15)20(18-5-3-13-29-18)22-19(27)14-30-21-23-24-25-26(21)11-10-17-4-2-12-28-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,27)
InChIKeyFKDNKWZXOSGAFQ-UHFFFAOYSA-N
XLogP4.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46640187
N-(1,2-diphenylethyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide
CID 24572533
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46588445
2-(1-propyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 655852
1-(4-chlorophenyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 17394088
3-(1-methyltetrazol-5-yl)sulfanyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 42930160
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439
N-[(1R)-1-(furan-2-yl)ethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41142596
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824564

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide (CID 24665793) is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(C(NC(=O)CSc2nnnn2CCc2cccs2)c2cccs2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is FKDNKWZXOSGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c1-15-6-8-16(9-7-15)20(18-5-3-13-29-18)22-19(27)14-30-21-23-24-25-26(21)11-10-17-4-2-12-28-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,27).
What are the key properties of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide?
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 455.63 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 24665793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).