N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide

C17H18N6O2S2 — CID 10341061

IUPACN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide
SMILESNC(N)=Nc1nc(-c2cccc(CNC(=O)CSCc3ccco3)n2)cs1
InChIInChI=1S/C17H18N6O2S2/c18-16(19)23-17-22-14(9-27-17)13-5-1-3-11(21-13)7-20-15(24)10-26-8-12-4-2-6-25-12/h1-6,9H,7-8,10H2,(H,20,24)(H4,18,19,22,23)
InChIKeyHTDOCNYRCROAHK-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.25
Rot. Bonds8

About N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide

N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide (PubChem CID 10341061) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide
PubChem CID10341061
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide
SMILESNC(N)=Nc1nc(-c2cccc(CNC(=O)CSCc3ccco3)n2)cs1
InChIInChI=1S/C17H18N6O2S2/c18-16(19)23-17-22-14(9-27-17)13-5-1-3-11(21-13)7-20-15(24)10-26-8-12-4-2-6-25-12/h1-6,9H,7-8,10H2,(H,20,24)(H4,18,19,22,23)
InChIKeyHTDOCNYRCROAHK-UHFFFAOYSA-N
XLogP2.25
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide (CID 10341061) is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide is NC(N)=Nc1nc(-c2cccc(CNC(=O)CSCc3ccco3)n2)cs1.
What is the InChIKey of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide?
The InChIKey is HTDOCNYRCROAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c18-16(19)23-17-22-14(9-27-17)13-5-1-3-11(21-13)7-20-15(24)10-26-8-12-4-2-6-25-12/h1-6,9H,7-8,10H2,(H,20,24)(H4,18,19,22,23).
What are the key properties of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide?
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide has a molecular weight of 402.51 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2-(furan-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 10341061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).