1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

C22H25N7O3S2 — CID 661491

IUPAC1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C22H25N7O3S2/c1-26-18-16(19(31)27(2)22(26)32)29(20(25-18)28-9-7-13(8-10-28)17(23)30)11-12-33-21-24-14-5-3-4-6-15(14)34-21/h3-6,13H,7-12H2,1-2H3,(H2,23,30)
InChIKeyJFHAOORXBRTLLP-UHFFFAOYSA-N
MW499.62 g/mol
LogP1.54
Rot. Bonds6

About 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (PubChem CID 661491) has the molecular formula C22H25N7O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
PubChem CID661491
Molecular FormulaC22H25N7O3S2
Molecular Weight499.62 g/mol
Exact Mass499.15
IUPAC Name1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C22H25N7O3S2/c1-26-18-16(19(31)27(2)22(26)32)29(20(25-18)28-9-7-13(8-10-28)17(23)30)11-12-33-21-24-14-5-3-4-6-15(14)34-21/h3-6,13H,7-12H2,1-2H3,(H2,23,30)
InChIKeyJFHAOORXBRTLLP-UHFFFAOYSA-N
XLogP1.54
TPSA121.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (CID 661491) is 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O.
What is the InChIKey of 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The InChIKey is JFHAOORXBRTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2/c1-26-18-16(19(31)27(2)22(26)32)29(20(25-18)28-9-7-13(8-10-28)17(23)30)11-12-33-21-24-14-5-3-4-6-15(14)34-21/h3-6,13H,7-12H2,1-2H3,(H2,23,30).
What are the key properties of 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 661491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).