5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide

C25H39N7O6S2 — CID 161285527

IUPAC5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)c1sc(C)nc1C(N)=O.COC(OC)N(C)C.Cc1nc(C(=O)/N=C/N(C)C)c(C(=O)/C=C/N(C)C)s1
InChIInChI=1S/C13H18N4O2S.C7H8N2O2S.C5H13NO2/c1-9-15-11(13(19)14-8-17(4)5)12(20-9)10(18)6-7-16(2)3;1-3(10)6-5(7(8)11)9-4(2)12-6;1-6(2)5(7-3)8-4/h6-8H,1-5H3;1-2H3,(H2,8,11);5H,1-4H3/b7-6+,14-8+;;
InChIKeyVFQYFUCDTNADDD-XDIKYMDXSA-N
MW597.76 g/mol
LogP2.32
Rot. Bonds10

About 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide

5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 161285527) has the molecular formula C25H39N7O6S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID161285527
Molecular FormulaC25H39N7O6S2
Molecular Weight597.76 g/mol
Exact Mass597.24
IUPAC Name5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)c1sc(C)nc1C(N)=O.COC(OC)N(C)C.Cc1nc(C(=O)/N=C/N(C)C)c(C(=O)/C=C/N(C)C)s1
InChIInChI=1S/C13H18N4O2S.C7H8N2O2S.C5H13NO2/c1-9-15-11(13(19)14-8-17(4)5)12(20-9)10(18)6-7-16(2)3;1-3(10)6-5(7(8)11)9-4(2)12-6;1-6(2)5(7-3)8-4/h6-8H,1-5H3;1-2H3,(H2,8,11);5H,1-4H3/b7-6+,14-8+;;
InChIKeyVFQYFUCDTNADDD-XDIKYMDXSA-N
XLogP2.32
TPSA160.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 161285527) is 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide is CC(=O)c1sc(C)nc1C(N)=O.COC(OC)N(C)C.Cc1nc(C(=O)/N=C/N(C)C)c(C(=O)/C=C/N(C)C)s1.
What is the InChIKey of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is VFQYFUCDTNADDD-XDIKYMDXSA-N. The full InChI is InChI=1S/C13H18N4O2S.C7H8N2O2S.C5H13NO2/c1-9-15-11(13(19)14-8-17(4)5)12(20-9)10(18)6-7-16(2)3;1-3(10)6-5(7(8)11)9-4(2)12-6;1-6(2)5(7-3)8-4/h6-8H,1-5H3;1-2H3,(H2,8,11);5H,1-4H3/b7-6+,14-8+;;.
What are the key properties of 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide?
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 161285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).