methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

C22H29N5O3S2 — CID 154953852

IUPACmethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C22H29N5O3S2/c1-22(2,14-28)13-26-11-15-10-25(7-8-27(15)21(26)31)12-18-16(20(29)30-3)4-5-17(24-18)19-23-6-9-32-19/h5-6,9,14-15,24H,4,7-8,10-13H2,1-3H3
InChIKeyDKXUFEGLOSGRIE-UHFFFAOYSA-N
MW475.64 g/mol
LogP1.72
Rot. Bonds7

About methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate

methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 154953852) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID154953852
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Namemethyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1
InChIInChI=1S/C22H29N5O3S2/c1-22(2,14-28)13-26-11-15-10-25(7-8-27(15)21(26)31)12-18-16(20(29)30-3)4-5-17(24-18)19-23-6-9-32-19/h5-6,9,14-15,24H,4,7-8,10-13H2,1-3H3
InChIKeyDKXUFEGLOSGRIE-UHFFFAOYSA-N
XLogP1.72
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 154953852) is methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CN2CCN3C(=S)N(CC(C)(C)C=O)CC3C2)NC(c2nccs2)=CC1.
What is the InChIKey of methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is DKXUFEGLOSGRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-22(2,14-28)13-26-11-15-10-25(7-8-27(15)21(26)31)12-18-16(20(29)30-3)4-5-17(24-18)19-23-6-9-32-19/h5-6,9,14-15,24H,4,7-8,10-13H2,1-3H3.
What are the key properties of methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 475.64 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,2-dimethyl-3-oxopropyl)-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-6-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 154953852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).