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

C19H23N5O3S2 — CID 2137546

IUPAC2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C19H23N5O3S2/c1-11-4-12(2)6-14(5-11)24(8-18(25)21-17-7-13(3)22-23-17)19-20-15-9-29(26,27)10-16(15)28-19/h4-7,15-16H,8-10H2,1-3H3,(H2,21,22,23,25)/t15-,16-/m1/s1
InChIKeyRMEIJXUDZGSJRM-HZPDHXFCSA-N
MW433.56 g/mol
LogP2.05
Rot. Bonds4

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

2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 2137546) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID2137546
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C19H23N5O3S2/c1-11-4-12(2)6-14(5-11)24(8-18(25)21-17-7-13(3)22-23-17)19-20-15-9-29(26,27)10-16(15)28-19/h4-7,15-16H,8-10H2,1-3H3,(H2,21,22,23,25)/t15-,16-/m1/s1
InChIKeyRMEIJXUDZGSJRM-HZPDHXFCSA-N
XLogP2.05
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-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-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 2137546) is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(C)cc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1.
What is the InChIKey of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is RMEIJXUDZGSJRM-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-11-4-12(2)6-14(5-11)24(8-18(25)21-17-7-13(3)22-23-17)19-20-15-9-29(26,27)10-16(15)28-19/h4-7,15-16H,8-10H2,1-3H3,(H2,21,22,23,25)/t15-,16-/m1/s1.
What are the key properties of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 433.56 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 2137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).