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

C22H26N6O3S — CID 167844441

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)nc21
InChIInChI=1S/C22H26N6O3S/c1-28-18-17(19(30)27-21(28)31)24-15(25-18)2-3-16(29)26-20-23-14(10-32-20)22-7-11-4-12(8-22)6-13(5-11)9-22/h10-13H,2-9H2,1H3,(H,24,25)(H,23,26,29)(H,27,30,31)
InChIKeyONXHZAOVBKVQDP-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.45
Rot. Bonds5

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

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 167844441) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID167844441
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)nc21
InChIInChI=1S/C22H26N6O3S/c1-28-18-17(19(30)27-21(28)31)24-15(25-18)2-3-16(29)26-20-23-14(10-32-20)22-7-11-4-12(8-22)6-13(5-11)9-22/h10-13H,2-9H2,1H3,(H,24,25)(H,23,26,29)(H,27,30,31)
InChIKeyONXHZAOVBKVQDP-UHFFFAOYSA-N
XLogP2.45
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 167844441) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)nc21.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is ONXHZAOVBKVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-28-18-17(19(30)27-21(28)31)24-15(25-18)2-3-16(29)26-20-23-14(10-32-20)22-7-11-4-12(8-22)6-13(5-11)9-22/h10-13H,2-9H2,1H3,(H,24,25)(H,23,26,29)(H,27,30,31).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 454.56 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 167844441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).