N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C15H15N11O2S2 — CID 17324741

IUPACN-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C)c(C#N)c1
InChIInChI=1S/C15H15N11O2S2/c1-25-14(19-21-23-25)29-7-12(27)17-10-3-4-11(9(5-10)6-16)18-13(28)8-30-15-20-22-24-26(15)2/h3-5H,7-8H2,1-2H3,(H,17,27)(H,18,28)
InChIKeyJVARIQHZYGWMIQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.07
Rot. Bonds8

About N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 17324741) has the molecular formula C15H15N11O2S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID17324741
Molecular FormulaC15H15N11O2S2
Molecular Weight445.49 g/mol
Exact Mass445.09
IUPAC NameN-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C)c(C#N)c1
InChIInChI=1S/C15H15N11O2S2/c1-25-14(19-21-23-25)29-7-12(27)17-10-3-4-11(9(5-10)6-16)18-13(28)8-30-15-20-22-24-26(15)2/h3-5H,7-8H2,1-2H3,(H,17,27)(H,18,28)
InChIKeyJVARIQHZYGWMIQ-UHFFFAOYSA-N
XLogP0.07
TPSA169.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

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CID 17325042
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CID 650332
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2479441
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617558
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3507581
N-[(3,4-dimethylphenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9445190
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 949151

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 17324741) is N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is JVARIQHZYGWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N11O2S2/c1-25-14(19-21-23-25)29-7-12(27)17-10-3-4-11(9(5-10)6-16)18-13(28)8-30-15-20-22-24-26(15)2/h3-5H,7-8H2,1-2H3,(H,17,27)(H,18,28).
What are the key properties of N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 445.49 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 17324741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).