N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C17H21N7O3S — CID 2933889

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CCCCC3)s2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-22-13-12(15(26)23(2)17(22)27)24(9-18-13)8-11(25)19-16-21-20-14(28-16)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,19,21,25)
InChIKeyQNBORYCUOZBOOU-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.97
Rot. Bonds4

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 2933889) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID2933889
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CCCCC3)s2)n(C)c1=O
InChIInChI=1S/C17H21N7O3S/c1-22-13-12(15(26)23(2)17(22)27)24(9-18-13)8-11(25)19-16-21-20-14(28-16)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,19,21,25)
InChIKeyQNBORYCUOZBOOU-UHFFFAOYSA-N
XLogP0.97
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 2933889) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(C3CCCCC3)s2)n(C)c1=O.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is QNBORYCUOZBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-22-13-12(15(26)23(2)17(22)27)24(9-18-13)8-11(25)19-16-21-20-14(28-16)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,19,21,25).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 403.47 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 2933889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).