(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide

C13H16ClN5OS — CID 108854582

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
SMILESCN1CCc2nc(N/C=C(/C#N)C(=O)NCCCl)sc2C1
InChIInChI=1S/C13H16ClN5OS/c1-19-5-2-10-11(8-19)21-13(18-10)17-7-9(6-15)12(20)16-4-3-14/h7H,2-5,8H2,1H3,(H,16,20)(H,17,18)/b9-7-
InChIKeySFJJVJADXLEKNX-CLFYSBASSA-N
MW325.83 g/mol
LogP1.31
Rot. Bonds5

About (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide (PubChem CID 108854582) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
PubChem CID108854582
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
SMILESCN1CCc2nc(N/C=C(/C#N)C(=O)NCCCl)sc2C1
InChIInChI=1S/C13H16ClN5OS/c1-19-5-2-10-11(8-19)21-13(18-10)17-7-9(6-15)12(20)16-4-3-14/h7H,2-5,8H2,1H3,(H,16,20)(H,17,18)/b9-7-
InChIKeySFJJVJADXLEKNX-CLFYSBASSA-N
XLogP1.31
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108824479
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108850116
(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822989
(Z)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831918
(Z)-2-cyano-N-methyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838608
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide
CID 108843033
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824108
1,1-diethyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 47433636
2-amino-2-methyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 110460913
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-oxo-2-piperidin-1-ylacetamide
CID 108517269
4-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;hydrochloride
CID 44826980
2-amino-3-hydroxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 110480609

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide (CID 108854582) is (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide is CN1CCc2nc(N/C=C(/C#N)C(=O)NCCCl)sc2C1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide?
The InChIKey is SFJJVJADXLEKNX-CLFYSBASSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-19-5-2-10-11(8-19)21-13(18-10)17-7-9(6-15)12(20)16-4-3-14/h7H,2-5,8H2,1H3,(H,16,20)(H,17,18)/b9-7-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide has a molecular weight of 325.83 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]prop-2-enamide is sourced from PubChem (CID 108854582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).