2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C19H21N5O4S — CID 91809993

IUPAC2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4cccs4)c2=O)CCCCC3)no1
InChIInChI=1S/C19H21N5O4S/c1-12-21-17(22-28-12)16-14-7-3-2-4-8-23(14)19(27)24(18(16)26)11-15(25)20-10-13-6-5-9-29-13/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,25)
InChIKeyDHQCNQSGZQCNPR-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 91809993) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID91809993
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nc(-c2c3n(c(=O)n(CC(=O)NCc4cccs4)c2=O)CCCCC3)no1
InChIInChI=1S/C19H21N5O4S/c1-12-21-17(22-28-12)16-14-7-3-2-4-8-23(14)19(27)24(18(16)26)11-15(25)20-10-13-6-5-9-29-13/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,25)
InChIKeyDHQCNQSGZQCNPR-UHFFFAOYSA-N
XLogP1.47
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-phenylacetamide
CID 91809820
N-(3,4-dimethylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91809959
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 91890504
N-(2-chloro-4-methylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91810080
2-benzyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-1,3-dione
CID 91890519
N-cyclohexyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91809995
N-(2,4-difluorophenyl)-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91810149
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91917342
1-[2-fluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 91952060
2-(6-benzyl-4-oxo-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 53143483
2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 46406315
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 42242519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 91809993) is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1nc(-c2c3n(c(=O)n(CC(=O)NCc4cccs4)c2=O)CCCCC3)no1.
What is the InChIKey of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DHQCNQSGZQCNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12-21-17(22-28-12)16-14-7-3-2-4-8-23(14)19(27)24(18(16)26)11-15(25)20-10-13-6-5-9-29-13/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,25).
What are the key properties of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 415.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 91809993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).