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

C21H18N6O2S2 — CID 3205903

IUPACN-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H18N6O2S2/c1-27-19(14-8-10-22-11-9-14)25-26-21(27)31-13-18(28)23-15-4-6-16(7-5-15)24-20(29)17-3-2-12-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyFHYIEDHZFAMFCD-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.92
Rot. Bonds7

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

N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 3205903) has the molecular formula C21H18N6O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID3205903
Molecular FormulaC21H18N6O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC NameN-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H18N6O2S2/c1-27-19(14-8-10-22-11-9-14)25-26-21(27)31-13-18(28)23-15-4-6-16(7-5-15)24-20(29)17-3-2-12-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyFHYIEDHZFAMFCD-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[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-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide (CID 3205903) is N-[4-[[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-[4-[[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-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide is Cn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is FHYIEDHZFAMFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S2/c1-27-19(14-8-10-22-11-9-14)25-26-21(27)31-13-18(28)23-15-4-6-16(7-5-15)24-20(29)17-3-2-12-30-17/h2-12H,13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide?
N-[4-[[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-[4-[[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 3205903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).