[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone

C17H21N3O3S2 — CID 20875070

IUPAC[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)cc1NC1=NC2CS(=O)(=O)CC2S1
InChIInChI=1S/C17H21N3O3S2/c1-11-4-5-12(16(21)20-6-2-3-7-20)8-13(11)18-17-19-14-9-25(22,23)10-15(14)24-17/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyNREDRJCTZRMQPP-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.91
Rot. Bonds2

About [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone

[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 20875070) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID20875070
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)cc1NC1=NC2CS(=O)(=O)CC2S1
InChIInChI=1S/C17H21N3O3S2/c1-11-4-5-12(16(21)20-6-2-3-7-20)8-13(11)18-17-19-14-9-25(22,23)10-15(14)24-17/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyNREDRJCTZRMQPP-UHFFFAOYSA-N
XLogP1.91
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone (CID 20875070) is [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCC2)cc1NC1=NC2CS(=O)(=O)CC2S1.
What is the InChIKey of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NREDRJCTZRMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11-4-5-12(16(21)20-6-2-3-7-20)8-13(11)18-17-19-14-9-25(22,23)10-15(14)24-17/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone?
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 379.51 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).