N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C20H27N7O3S — CID 86889114

IUPACN-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2nnc(CC3CCCCC3)s2)n(C)c1=O
InChIInChI=1S/C20H27N7O3S/c1-25-17-16(18(29)26(2)20(25)30)27(12-21-17)10-6-9-14(28)22-19-24-23-15(31-19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,22,24,28)
InChIKeyZKUZOPLTXFLYQB-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.83
Rot. Bonds7

About N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 86889114) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID86889114
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2nnc(CC3CCCCC3)s2)n(C)c1=O
InChIInChI=1S/C20H27N7O3S/c1-25-17-16(18(29)26(2)20(25)30)27(12-21-17)10-6-9-14(28)22-19-24-23-15(31-19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,22,24,28)
InChIKeyZKUZOPLTXFLYQB-UHFFFAOYSA-N
XLogP1.83
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 86889114) is N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nnc(CC3CCCCC3)s2)n(C)c1=O.
What is the InChIKey of N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is ZKUZOPLTXFLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-25-17-16(18(29)26(2)20(25)30)27(12-21-17)10-6-9-14(28)22-19-24-23-15(31-19)11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3,(H,22,24,28).
What are the key properties of N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 445.55 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 86889114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).