4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C20H20ClN7O2S — CID 134214609

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C20H20ClN7O2S/c1-30-12-6-7-13-14(8-12)31-20(24-13)27-18(29)10-2-4-11(5-3-10)28-9-23-15-16(22)25-19(21)26-17(15)28/h6-11H,2-5H2,1H3,(H2,22,25,26)(H,24,27,29)
InChIKeyBVCQXWUWAMEFBC-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.05
Rot. Bonds4

About 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134214609) has the molecular formula C20H20ClN7O2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134214609
Molecular FormulaC20H20ClN7O2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C20H20ClN7O2S/c1-30-12-6-7-13-14(8-12)31-20(24-13)27-18(29)10-2-4-11(5-3-10)28-9-23-15-16(22)25-19(21)26-17(15)28/h6-11H,2-5H2,1H3,(H2,22,25,26)(H,24,27,29)
InChIKeyBVCQXWUWAMEFBC-UHFFFAOYSA-N
XLogP4.05
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134208795
4-(6-amino-2-chloropurin-9-yl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134209893
4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134211588
4-(6-amino-2-chloropurin-9-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214737
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
N-(6-Methoxy-benzothiazol-2-yl)-2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
CID 645553
1-Pyrazin-2-yl-piperidine-4-carboxylic acid (6-ethoxy-benzothiazol-2-yl)-amide
CID 645978
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methyl-2-imidazo[4,5-b]pyridinyl)thio]acetamide
CID 652434
N-[3-(1-imidazolyl)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)(p-fluorophenyl)acetamide
CID 16824213
(2S)-1-[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 73348027
1-[(1-ethyl-1H-imidazol-4-yl)sulfonyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 53085451
1-[(1-isopropyl-1H-imidazol-4-yl)sulfonyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 53085534

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134214609) is 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is COc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is BVCQXWUWAMEFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2S/c1-30-12-6-7-13-14(8-12)31-20(24-13)27-18(29)10-2-4-11(5-3-10)28-9-23-15-16(22)25-19(21)26-17(15)28/h6-11H,2-5H2,1H3,(H2,22,25,26)(H,24,27,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 457.95 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).