N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide

C26H30N4O2S2 — CID 46336355

IUPACN-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc2s1
InChIInChI=1S/C26H30N4O2S2/c1-15(2)23-29-30-22(31)10-19(27-25(30)34-23)14-33-21-6-4-3-5-20(21)28-24(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,10,15-18H,7-9,11-14H2,1-2H3,(H,28,32)
InChIKeyFCXPJUAZVRLJAD-UHFFFAOYSA-N
MW494.69 g/mol
LogP5.72
Rot. Bonds6

About N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide

N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide (PubChem CID 46336355) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide
PubChem CID46336355
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC NameN-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc2s1
InChIInChI=1S/C26H30N4O2S2/c1-15(2)23-29-30-22(31)10-19(27-25(30)34-23)14-33-21-6-4-3-5-20(21)28-24(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,10,15-18H,7-9,11-14H2,1-2H3,(H,28,32)
InChIKeyFCXPJUAZVRLJAD-UHFFFAOYSA-N
XLogP5.72
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide (CID 46336355) is N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide is CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc2s1.
What is the InChIKey of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide?
The InChIKey is FCXPJUAZVRLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-15(2)23-29-30-22(31)10-19(27-25(30)34-23)14-33-21-6-4-3-5-20(21)28-24(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h3-6,10,15-18H,7-9,11-14H2,1-2H3,(H,28,32).
What are the key properties of N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide?
N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 46336355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).