N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C22H21ClN4O2S — CID 53317639

IUPACN-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1
InChIInChI=1S/C22H21ClN4O2S/c1-27-10-9-18-19(13-27)30-22(26-18)21(29)25-17-8-3-2-5-15(17)12-24-20(28)14-6-4-7-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyMKTUUNDRJRAGAG-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.97
Rot. Bonds5

About N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 53317639) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID53317639
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1
InChIInChI=1S/C22H21ClN4O2S/c1-27-10-9-18-19(13-27)30-22(26-18)21(29)25-17-8-3-2-5-15(17)12-24-20(28)14-6-4-7-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyMKTUUNDRJRAGAG-UHFFFAOYSA-N
XLogP3.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 53317639) is N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1.
What is the InChIKey of N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is MKTUUNDRJRAGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-27-10-9-18-19(13-27)30-22(26-18)21(29)25-17-8-3-2-5-15(17)12-24-20(28)14-6-4-7-16(23)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3-chlorobenzoyl)amino]methyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 53317639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).