2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C18H21N5O4S2 — CID 6591964

IUPAC2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-11-7-16(22-21-11)20-17(24)8-23(12-3-5-13(27-2)6-4-12)18-19-14-9-29(25,26)10-15(14)28-18/h3-7,14-15H,8-10H2,1-2H3,(H2,20,21,22,24)/t14-,15-/m0/s1
InChIKeyCXAXBRYHAGDYLN-GJZGRUSLSA-N
MW435.53 g/mol
LogP1.44
Rot. Bonds5

About 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 6591964) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID6591964
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-11-7-16(22-21-11)20-17(24)8-23(12-3-5-13(27-2)6-4-12)18-19-14-9-29(25,26)10-15(14)28-18/h3-7,14-15H,8-10H2,1-2H3,(H2,20,21,22,24)/t14-,15-/m0/s1
InChIKeyCXAXBRYHAGDYLN-GJZGRUSLSA-N
XLogP1.44
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 6591964) is 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is COc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is CXAXBRYHAGDYLN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-11-7-16(22-21-11)20-17(24)8-23(12-3-5-13(27-2)6-4-12)18-19-14-9-29(25,26)10-15(14)28-18/h3-7,14-15H,8-10H2,1-2H3,(H2,20,21,22,24)/t14-,15-/m0/s1.
What are the key properties of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 435.53 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 6591964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).