N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide

C21H18N6O2S2 — CID 646821

IUPACN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1
InChIInChI=1S/C21H18N6O2S2/c1-27-19(14-7-9-22-10-8-14)25-26-21(27)31-13-18(28)23-15-4-2-5-16(12-15)24-20(29)17-6-3-11-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyQRFOWSJPPPKAEB-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.92
Rot. Bonds7

About N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 646821) has the molecular formula C21H18N6O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID646821
Molecular FormulaC21H18N6O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1
InChIInChI=1S/C21H18N6O2S2/c1-27-19(14-7-9-22-10-8-14)25-26-21(27)31-13-18(28)23-15-4-2-5-16(12-15)24-20(29)17-6-3-11-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyQRFOWSJPPPKAEB-UHFFFAOYSA-N
XLogP3.92
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-([1,2,4]Triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2622550
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
CID 44390131
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 44390208
(E)-5-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(3-(4-(pyridin-3-yl)thiazol-2-ylamino)phenyl)thiophene-2-carboxamide
CID 44572584
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2080055
4-[({5-[4-(acetylamino)phenyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 9541172
4-[({4-ethyl-5-[4-(propanoylamino)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 9541173
4-(4-Methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(3-pyridinylmethyl)butanamide
CID 20904552
N-(3-(5-(2H-tetrazol-5-yl)-2-(2-(thiophen-2-yl)ethylamino)pyrimidin-4-ylamino)phenyl)-N-methylacetamide
CID 44579061

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide (CID 646821) is N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide is Cn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1.
What is the InChIKey of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is QRFOWSJPPPKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S2/c1-27-19(14-7-9-22-10-8-14)25-26-21(27)31-13-18(28)23-15-4-2-5-16(12-15)24-20(29)17-6-3-11-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 646821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).