1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide

C22H27N5O2S — CID 20892970

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1
InChIInChI=1S/C22H27N5O2S/c1-3-18(14-16-7-5-4-6-8-16)24-20(29)17-9-11-26(12-10-17)22-25-27-19(28)13-15(2)23-21(27)30-22/h4-8,13,17-18H,3,9-12,14H2,1-2H3,(H,24,29)
InChIKeyCYMNULOWRRTARP-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.81
Rot. Bonds6

About 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide (PubChem CID 20892970) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide
PubChem CID20892970
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1
InChIInChI=1S/C22H27N5O2S/c1-3-18(14-16-7-5-4-6-8-16)24-20(29)17-9-11-26(12-10-17)22-25-27-19(28)13-15(2)23-21(27)30-22/h4-8,13,17-18H,3,9-12,14H2,1-2H3,(H,24,29)
InChIKeyCYMNULOWRRTARP-UHFFFAOYSA-N
XLogP2.81
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide (CID 20892970) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide is CCC(Cc1ccccc1)NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide?
The InChIKey is CYMNULOWRRTARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-18(14-16-7-5-4-6-8-16)24-20(29)17-9-11-26(12-10-17)22-25-27-19(28)13-15(2)23-21(27)30-22/h4-8,13,17-18H,3,9-12,14H2,1-2H3,(H,24,29).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).