2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C19H20ClN5O3S — CID 24734305

IUPAC2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O)NCc1cccnc1
InChIInChI=1S/C19H20ClN5O3S/c20-16-4-3-14(29-16)10-23-6-7-24-15(11-23)18(27)25(19(24)28)12-17(26)22-9-13-2-1-5-21-8-13/h1-5,8,15H,6-7,9-12H2,(H,22,26)
InChIKeyITDPKCDNCAMCDS-UHFFFAOYSA-N
MW433.92 g/mol
LogP1.56
Rot. Bonds6

About 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 24734305) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID24734305
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O)NCc1cccnc1
InChIInChI=1S/C19H20ClN5O3S/c20-16-4-3-14(29-16)10-23-6-7-24-15(11-23)18(27)25(19(24)28)12-17(26)22-9-13-2-1-5-21-8-13/h1-5,8,15H,6-7,9-12H2,(H,22,26)
InChIKeyITDPKCDNCAMCDS-UHFFFAOYSA-N
XLogP1.56
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-[[3-(dimethylamino)phenyl]methyl]acetamide
CID 24734312
2-[7-(furan-2-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]acetamide
CID 24734269
2-[2-(furan-2-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42814476
N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8002128
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9262183
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46357211
1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(pyridin-3-ylmethyl)urea
CID 47125820
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
3-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 42521304
2-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108994762
2-[(2R)-3-oxo-2-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 92882743
2-[6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53008416

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 24734305) is 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O)NCc1cccnc1.
What is the InChIKey of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ITDPKCDNCAMCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c20-16-4-3-14(29-16)10-23-6-7-24-15(11-23)18(27)25(19(24)28)12-17(26)22-9-13-2-1-5-21-8-13/h1-5,8,15H,6-7,9-12H2,(H,22,26).
What are the key properties of 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 433.92 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 24734305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).