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

C21H20N6O2S3 — CID 2215369

IUPACN-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H20N6O2S3/c1-27-17(9-10-22-19(29)16-8-5-11-30-16)25-26-21(27)32-13-18(28)24-20-23-15(12-31-20)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,22,29)(H,23,24,28)
InChIKeyYUZOJVCCJTVUNI-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.70
Rot. Bonds9

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

N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2215369) has the molecular formula C21H20N6O2S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2215369
Molecular FormulaC21H20N6O2S3
Molecular Weight484.63 g/mol
Exact Mass484.08
IUPAC NameN-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H20N6O2S3/c1-27-17(9-10-22-19(29)16-8-5-11-30-16)25-26-21(27)32-13-18(28)24-20-23-15(12-31-20)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,22,29)(H,23,24,28)
InChIKeyYUZOJVCCJTVUNI-UHFFFAOYSA-N
XLogP3.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2215369) is N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is YUZOJVCCJTVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S3/c1-27-17(9-10-22-19(29)16-8-5-11-30-16)25-26-21(27)32-13-18(28)24-20-23-15(12-31-20)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,22,29)(H,23,24,28).
What are the key properties of N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2215369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).