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

C19H18ClN7OS — CID 134208795

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H18ClN7OS/c20-18-24-15(21)14-16(25-18)27(9-22-14)11-7-5-10(6-8-11)17(28)26-19-23-12-3-1-2-4-13(12)29-19/h1-4,9-11H,5-8H2,(H2,21,24,25)(H,23,26,28)
InChIKeyWABNRSLLQVPEQL-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.04
Rot. Bonds3

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

4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134208795) has the molecular formula C19H18ClN7OS and a molecular weight of 427.92 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134208795
Molecular FormulaC19H18ClN7OS
Molecular Weight427.92 g/mol
Exact Mass427.10
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C19H18ClN7OS/c20-18-24-15(21)14-16(25-18)27(9-22-14)11-7-5-10(6-8-11)17(28)26-19-23-12-3-1-2-4-13(12)29-19/h1-4,9-11H,5-8H2,(H2,21,24,25)(H,23,26,28)
InChIKeyWABNRSLLQVPEQL-UHFFFAOYSA-N
XLogP4.04
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134208795) is 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is WABNRSLLQVPEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7OS/c20-18-24-15(21)14-16(25-18)27(9-22-14)11-7-5-10(6-8-11)17(28)26-19-23-12-3-1-2-4-13(12)29-19/h1-4,9-11H,5-8H2,(H2,21,24,25)(H,23,26,28).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 427.92 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).