N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide

C24H21N7O2S — CID 59507062

IUPACN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
InChIInChI=1S/C24H21N7O2S/c1-14-8-9-18(28-21(33)17-7-3-5-16(11-17)6-4-10-25)12-19(14)29-23-26-13-20-22(31-23)34-24(30-20)27-15(2)32/h3,5,7-9,11-13H,4,6H2,1-2H3,(H,28,33)(H,26,29,31)(H,27,30,32)
InChIKeyCOKWOGHRTHBMJL-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.81
Rot. Bonds7

About N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide

N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide (PubChem CID 59507062) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide
PubChem CID59507062
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide
SMILESCC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
InChIInChI=1S/C24H21N7O2S/c1-14-8-9-18(28-21(33)17-7-3-5-16(11-17)6-4-10-25)12-19(14)29-23-26-13-20-22(31-23)34-24(30-20)27-15(2)32/h3,5,7-9,11-13H,4,6H2,1-2H3,(H,28,33)(H,26,29,31)(H,27,30,32)
InChIKeyCOKWOGHRTHBMJL-UHFFFAOYSA-N
XLogP4.81
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide?
The IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide (CID 59507062) is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide?
The canonical SMILES for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide is CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1.
What is the InChIKey of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide?
The InChIKey is COKWOGHRTHBMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-14-8-9-18(28-21(33)17-7-3-5-16(11-17)6-4-10-25)12-19(14)29-23-26-13-20-22(31-23)34-24(30-20)27-15(2)32/h3,5,7-9,11-13H,4,6H2,1-2H3,(H,28,33)(H,26,29,31)(H,27,30,32).
What are the key properties of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide?
N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide has a molecular weight of 471.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)amino]-4-methylphenyl]-3-(2-cyanoethyl)benzamide is sourced from PubChem (CID 59507062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).