5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

C16H13N5OS — CID 135400824

IUPAC5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cncs1
InChIInChI=1S/C16H13N5OS/c1-17-16-14(12-8-18-9-23-12)20-13(11-5-3-7-22-11)10-4-2-6-19-15(10)21-16/h2-9,14H,1H3,(H,17,19,21)
InChIKeyNCNQLCATACLVBU-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.16
Rot. Bonds2

About 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine

5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135400824) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound Name5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135400824
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cncs1
InChIInChI=1S/C16H13N5OS/c1-17-16-14(12-8-18-9-23-12)20-13(11-5-3-7-22-11)10-4-2-6-19-15(10)21-16/h2-9,14H,1H3,(H,17,19,21)
InChIKeyNCNQLCATACLVBU-UHFFFAOYSA-N
XLogP3.16
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135400824) is 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2ccco2)=NC1c1cncs1.
What is the InChIKey of 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is NCNQLCATACLVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-17-16-14(12-8-18-9-23-12)20-13(11-5-3-7-22-11)10-4-2-6-19-15(10)21-16/h2-9,14H,1H3,(H,17,19,21).
What are the key properties of 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 323.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-N-methyl-3-(1,3-thiazol-5-yl)-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135400824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).