N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H15N5OS3 — CID 2482273

IUPACN-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C17H15N5OS3/c1-10-4-3-5-11(2)14(10)20-16-21-22-17(26-16)25-9-13(23)19-15-12(8-18)6-7-24-15/h3-7H,9H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyHXGOUNLWPDIFIF-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.56
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2482273) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2482273
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C17H15N5OS3/c1-10-4-3-5-11(2)14(10)20-16-21-22-17(26-16)25-9-13(23)19-15-12(8-18)6-7-24-15/h3-7H,9H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyHXGOUNLWPDIFIF-UHFFFAOYSA-N
XLogP4.56
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2482273) is N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HXGOUNLWPDIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-10-4-3-5-11(2)14(10)20-16-21-22-17(26-16)25-9-13(23)19-15-12(8-18)6-7-24-15/h3-7H,9H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2482273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).