N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C18H20N6OS2 — CID 32949771

IUPACN-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C18H20N6OS2/c25-16(20-15-6-5-13(12-19-15)23-8-1-2-9-23)7-10-24-17(21-22-18(24)26)14-4-3-11-27-14/h3-6,11-12H,1-2,7-10H2,(H,22,26)(H,19,20,25)
InChIKeyJIVUOFRBJGQJHB-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.69
Rot. Bonds6

About N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 32949771) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID32949771
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC NameN-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C18H20N6OS2/c25-16(20-15-6-5-13(12-19-15)23-8-1-2-9-23)7-10-24-17(21-22-18(24)26)14-4-3-11-27-14/h3-6,11-12H,1-2,7-10H2,(H,22,26)(H,19,20,25)
InChIKeyJIVUOFRBJGQJHB-UHFFFAOYSA-N
XLogP3.69
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 32949771) is N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(N2CCCC2)cn1.
What is the InChIKey of N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is JIVUOFRBJGQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS2/c25-16(20-15-6-5-13(12-19-15)23-8-1-2-9-23)7-10-24-17(21-22-18(24)26)14-4-3-11-27-14/h3-6,11-12H,1-2,7-10H2,(H,22,26)(H,19,20,25).
What are the key properties of N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 400.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 32949771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).