N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

C21H25N7O3S — CID 60585898

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)nc21
InChIInChI=1S/C21H25N7O3S/c1-28-16-15(17(30)25-20(28)31)22-13(23-16)2-3-14(29)24-19-27-26-18(32-19)21-7-10-4-11(8-21)6-12(5-10)9-21/h10-12H,2-9H2,1H3,(H,22,23)(H,24,27,29)(H,25,30,31)
InChIKeyOIXBASBWWOLOHT-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.84
Rot. Bonds5

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 60585898) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID60585898
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)nc21
InChIInChI=1S/C21H25N7O3S/c1-28-16-15(17(30)25-20(28)31)22-13(23-16)2-3-14(29)24-19-27-26-18(32-19)21-7-10-4-11(8-21)6-12(5-10)9-21/h10-12H,2-9H2,1H3,(H,22,23)(H,24,27,29)(H,25,30,31)
InChIKeyOIXBASBWWOLOHT-UHFFFAOYSA-N
XLogP1.84
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2933889
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 47780393
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 47780396
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 47841756
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 56194490
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 86889114
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949683
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 91949685
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 91949689
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 133705430
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 167844441

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 60585898) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)nc21.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is OIXBASBWWOLOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-28-16-15(17(30)25-20(28)31)22-13(23-16)2-3-14(29)24-19-27-26-18(32-19)21-7-10-4-11(8-21)6-12(5-10)9-21/h10-12H,2-9H2,1H3,(H,22,23)(H,24,27,29)(H,25,30,31).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 455.54 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 60585898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).