N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide

C19H18Cl2N4O2S — CID 166069656

IUPACN-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide
SMILESNC1=NC2(COCc3ccc(NC(=O)c4ncc(CCl)cc4CCl)cc32)CS1
InChIInChI=1S/C19H18Cl2N4O2S/c20-5-11-3-13(6-21)16(23-7-11)17(26)24-14-2-1-12-8-27-9-19(15(12)4-14)10-28-18(22)25-19/h1-4,7H,5-6,8-10H2,(H2,22,25)(H,24,26)
InChIKeyDPHNOMDJLGOBBM-UHFFFAOYSA-N
MW437.35 g/mol
LogP3.60
Rot. Bonds4

About N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide

N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide (PubChem CID 166069656) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide
PubChem CID166069656
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC NameN-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide
SMILESNC1=NC2(COCc3ccc(NC(=O)c4ncc(CCl)cc4CCl)cc32)CS1
InChIInChI=1S/C19H18Cl2N4O2S/c20-5-11-3-13(6-21)16(23-7-11)17(26)24-14-2-1-12-8-27-9-19(15(12)4-14)10-28-18(22)25-19/h1-4,7H,5-6,8-10H2,(H2,22,25)(H,24,26)
InChIKeyDPHNOMDJLGOBBM-UHFFFAOYSA-N
XLogP3.60
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123982742
N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 163524443
N-(2'-amino-3-methylspiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-5-(methoxymethyl)pyridine-2-carboxamide
CID 166069631
N-(2'-aminospiro[2,3-dihydrochromene-4,4'-5H-1,3-thiazole]-6-yl)-5-(cyanomethyl)pyridine-2-carboxamide
CID 166069660
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-(methoxymethyl)pyridine-2-carboxamide
CID 70374609
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-bromo-3-methylpyridine-2-carboxamide
CID 50914977
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 67465305
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123472948
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759

Frequently Asked Questions

What is the IUPAC name of N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide (CID 166069656) is N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide is NC1=NC2(COCc3ccc(NC(=O)c4ncc(CCl)cc4CCl)cc32)CS1.
What is the InChIKey of N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide?
The InChIKey is DPHNOMDJLGOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c20-5-11-3-13(6-21)16(23-7-11)17(26)24-14-2-1-12-8-27-9-19(15(12)4-14)10-28-18(22)25-19/h1-4,7H,5-6,8-10H2,(H2,22,25)(H,24,26).
What are the key properties of N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide?
N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide has a molecular weight of 437.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2'-aminospiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-3,5-bis(chloromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166069656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).