2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

C20H19ClN8O2S — CID 134214785

IUPAC2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C20H19ClN8O2S/c21-19-26-15(22)14-17(27-19)29(8-24-14)11-4-1-9(2-5-11)18(31)28-20-25-12-6-3-10(16(23)30)7-13(12)32-20/h3,6-9,11H,1-2,4-5H2,(H2,23,30)(H2,22,26,27)(H,25,28,31)
InChIKeyCZEJGJZYTMLTMI-UHFFFAOYSA-N
MW470.95 g/mol
LogP3.14
Rot. Bonds4

About 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 134214785) has the molecular formula C20H19ClN8O2S and a molecular weight of 470.95 g/mol. Its IUPAC name is 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID134214785
Molecular FormulaC20H19ClN8O2S
Molecular Weight470.95 g/mol
Exact Mass470.10
IUPAC Name2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C20H19ClN8O2S/c21-19-26-15(22)14-17(27-19)29(8-24-14)11-4-1-9(2-5-11)18(31)28-20-25-12-6-3-10(16(23)30)7-13(12)32-20/h3,6-9,11H,1-2,4-5H2,(H2,23,30)(H2,22,26,27)(H,25,28,31)
InChIKeyCZEJGJZYTMLTMI-UHFFFAOYSA-N
XLogP3.14
TPSA154.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (CID 134214785) is 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is NC(=O)c1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1.
What is the InChIKey of 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CZEJGJZYTMLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O2S/c21-19-26-15(22)14-17(27-19)29(8-24-14)11-4-1-9(2-5-11)18(31)28-20-25-12-6-3-10(16(23)30)7-13(12)32-20/h3,6-9,11H,1-2,4-5H2,(H2,23,30)(H2,22,26,27)(H,25,28,31).
What are the key properties of 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134214785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).