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

C16H13N5S2 — CID 135992838

IUPACN-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccns2)=NC1c1cccs1
InChIInChI=1S/C16H13N5S2/c1-17-16-14(11-5-3-9-22-11)20-13(12-6-8-19-23-12)10-4-2-7-18-15(10)21-16/h2-9,14H,1H3,(H,17,18,21)
InChIKeyLLBCFKJRNSYTHI-UHFFFAOYSA-N
MW339.45 g/mol
LogP3.63
Rot. Bonds2

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

N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (PubChem CID 135992838) has the molecular formula C16H13N5S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound NameN-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
PubChem CID135992838
Molecular FormulaC16H13N5S2
Molecular Weight339.45 g/mol
Exact Mass339.06
IUPAC NameN-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine
SMILESC/N=C1\Nc2ncccc2C(c2ccns2)=NC1c1cccs1
InChIInChI=1S/C16H13N5S2/c1-17-16-14(11-5-3-9-22-11)20-13(12-6-8-19-23-12)10-4-2-7-18-15(10)21-16/h2-9,14H,1H3,(H,17,18,21)
InChIKeyLLBCFKJRNSYTHI-UHFFFAOYSA-N
XLogP3.63
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Piperazin-1-yl)thieno[3,2-c]pyridine
CID 10966027
5-methyl-N-[4-(2-thienyl)-1,3-thiazol-2-yl]-2-pyridinamine
CID 972421
N-methyl-5-(1H-pyrrol-3-yl)-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135423771
N-methyl-3,5-di(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135425186
Dimethyl-[2-[pyridin-2-yl(thiophen-3-ylmethyl)amino]ethyl]azanium;chloride
CID 13734
N-(4-methyl-2-pyridinyl)-4-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-amine
CID 46182714
5-(1-(1H-imidazol-1-yl)ethyl)-2-(thiophen-3-yl)pyridine
CID 57330005
N-methyl-5-phenyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135407408
5-(4-Pyridin-3-ylthiophen-2-yl)pyridin-2-amine
CID 145991505
N-(5-methyl-2-pyridinyl)-4-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-amine
CID 51002827
N,8-dimethyl-5-phenyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135399959
5-cyclopentyl-N-methyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135508250

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine (CID 135992838) is N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is C/N=C1\Nc2ncccc2C(c2ccns2)=NC1c1cccs1.
What is the InChIKey of N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
The InChIKey is LLBCFKJRNSYTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S2/c1-17-16-14(11-5-3-9-22-11)20-13(12-6-8-19-23-12)10-4-2-7-18-15(10)21-16/h2-9,14H,1H3,(H,17,18,21).
What are the key properties of N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine?
N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine has a molecular weight of 339.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(1,2-thiazol-5-yl)-3-thiophen-2-yl-1,3-dihydropyrido[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 135992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).