1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane

C41H50N4O11S2 — CID 162017781

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane (PubChem CID 162017781) has the molecular formula C41H50N4O11S2 and a molecular weight of 839.00 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane
• PubChem CID: 162017781
• Molecular Formula: C41H50N4O11S2
• Molecular Weight: 839.00 g/mol
• Exact Mass: 838.29
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane
• SMILES: C.CCCc1nc(N)sc1C(=O)OCC.CCCc1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)sc1C(=O)OCC.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C20H22N2O5S.C11H10O4.C9H14N2O2S.CH4/c1-3-5-13-16(17(23)25-4-2)28-19(21-13)22-18(24)20(8-9-20)12-6-7-14-15(10-12)27-11-26-14;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-5-6-7(8(12)13-4-2)14-9(10)11-6;/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22,24);1-2,5H,3-4,6H2,(H,12,13);3-5H2,1-2H3,(H2,10,11);1H4
• InChIKey: YUINXSRRROPPNS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 207.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.00
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane (CID 162017781) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane is C.CCCc1nc(N)sc1C(=O)OCC.CCCc1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)sc1C(=O)OCC.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane?

The InChIKey is YUINXSRRROPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S.C11H10O4.C9H14N2O2S.CH4/c1-3-5-13-16(17(23)25-4-2)28-19(21-13)22-18(24)20(8-9-20)12-6-7-14-15(10-12)27-11-26-14;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-5-6-7(8(12)13-4-2)14-9(10)11-6;/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22,24);1-2,5H,3-4,6H2,(H,12,13);3-5H2,1-2H3,(H2,10,11);1H4.

What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane has a molecular weight of 839.00 g/mol, XLogP of 7.69, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane is sourced from PubChem (CID 162017781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).