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

C19H21N5O3S — CID 20892996

IUPACN-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-9-16(25)24-18(20-12)28-19(22-24)23-8-4-5-13(11-23)17(26)21-14-6-3-7-15(10-14)27-2/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,21,26)
InChIKeyBSXXVUVIWFROQX-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.32
Rot. Bonds4

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

N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20892996) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20892996
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-9-16(25)24-18(20-12)28-19(22-24)23-8-4-5-13(11-23)17(26)21-14-6-3-7-15(10-14)27-2/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,21,26)
InChIKeyBSXXVUVIWFROQX-UHFFFAOYSA-N
XLogP2.32
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20892996) is N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is COc1cccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is BSXXVUVIWFROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-9-16(25)24-18(20-12)28-19(22-24)23-8-4-5-13(11-23)17(26)21-14-6-3-7-15(10-14)27-2/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,21,26).
What are the key properties of N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20892996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).