N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C22H27ClN6O3S — CID 89218577

IUPACN-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCC1=CCCC(Cl)=C1NC(=O)c1cnc(Nc2cc(OCCN3CCOCC3)nc(C)n2)s1
InChIInChI=1S/C22H27ClN6O3S/c1-14-4-3-5-16(23)20(14)28-21(30)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)32-11-8-29-6-9-31-10-7-29/h4,12-13H,3,5-11H2,1-2H3,(H,28,30)(H,24,25,26,27)
InChIKeySVSIFEYMPZTRLS-UHFFFAOYSA-N
MW491.02 g/mol
LogP3.62
Rot. Bonds8

About N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 89218577) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID89218577
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC NameN-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCC1=CCCC(Cl)=C1NC(=O)c1cnc(Nc2cc(OCCN3CCOCC3)nc(C)n2)s1
InChIInChI=1S/C22H27ClN6O3S/c1-14-4-3-5-16(23)20(14)28-21(30)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)32-11-8-29-6-9-31-10-7-29/h4,12-13H,3,5-11H2,1-2H3,(H,28,30)(H,24,25,26,27)
InChIKeySVSIFEYMPZTRLS-UHFFFAOYSA-N
XLogP3.62
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 89218577) is N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CC1=CCCC(Cl)=C1NC(=O)c1cnc(Nc2cc(OCCN3CCOCC3)nc(C)n2)s1.
What is the InChIKey of N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is SVSIFEYMPZTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-14-4-3-5-16(23)20(14)28-21(30)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)32-11-8-29-6-9-31-10-7-29/h4,12-13H,3,5-11H2,1-2H3,(H,28,30)(H,24,25,26,27).
What are the key properties of N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 491.02 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89218577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).