N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

C20H29N3O3S2 — CID 7656493

IUPACN-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H29N3O3S2/c1-5-22(6-2)15-7-9-16(10-8-15)23-17-12-28(25,26)13-18(17)27-20(23)21-19(24)11-14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3/b21-20-/t17-,18-/m0/s1
InChIKeyPMRRWQZGQQSGOI-HTSCIXTASA-N
MW423.60 g/mol
LogP3.18
Rot. Bonds6

About N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (PubChem CID 7656493) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
PubChem CID7656493
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H29N3O3S2/c1-5-22(6-2)15-7-9-16(10-8-15)23-17-12-28(25,26)13-18(17)27-20(23)21-19(24)11-14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3/b21-20-/t17-,18-/m0/s1
InChIKeyPMRRWQZGQQSGOI-HTSCIXTASA-N
XLogP3.18
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4908612
N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39735980
N-[(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308123
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7967566
(2R)-N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39735927
N-[(3aR,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 28951924
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-3-methylbutanamide
CID 4887768
2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4906799
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39735820
N-[(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7679163
N-[(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7679166
N-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39741451

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The IUPAC name of N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (CID 7656493) is N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.
What is the SMILES notation for N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The canonical SMILES for N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The InChIKey is PMRRWQZGQQSGOI-HTSCIXTASA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-5-22(6-2)15-7-9-16(10-8-15)23-17-12-28(25,26)13-18(17)27-20(23)21-19(24)11-14(3)4/h7-10,14,17-18H,5-6,11-13H2,1-4H3/b21-20-/t17-,18-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide has a molecular weight of 423.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is sourced from PubChem (CID 7656493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).