N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

C17H23N7OS2 — CID 55978904

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCn1nnnc1SCCC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H23N7OS2/c1-24-16(21-22-23-24)26-3-2-13(25)18-15-20-19-14(27-15)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,18,20,25)
InChIKeyZRFAPVSNGJGKHU-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.65
Rot. Bonds6

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 55978904) has the molecular formula C17H23N7OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID55978904
Molecular FormulaC17H23N7OS2
Molecular Weight405.55 g/mol
Exact Mass405.14
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCn1nnnc1SCCC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H23N7OS2/c1-24-16(21-22-23-24)26-3-2-13(25)18-15-20-19-14(27-15)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,18,20,25)
InChIKeyZRFAPVSNGJGKHU-UHFFFAOYSA-N
XLogP2.65
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 55978904) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is Cn1nnnc1SCCC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is ZRFAPVSNGJGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7OS2/c1-24-16(21-22-23-24)26-3-2-13(25)18-15-20-19-14(27-15)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-12H,2-9H2,1H3,(H,18,20,25).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 405.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 55978904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).