1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine

C57H65N19O5S4 — CID 159638564

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine (PubChem CID 159638564) has the molecular formula C57H65N19O5S4 and a molecular weight of 1224.54 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine
• PubChem CID: 159638564
• Molecular Formula: C57H65N19O5S4
• Molecular Weight: 1224.54 g/mol
• Exact Mass: 1223.43
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine
• SMILES: CC(C)(NC1CCN(Cc2ccc3sccc3c2)C1)c1nc(-n2ccnc2)ns1.CN(c1nc(-n2cncn2)ns1)C(C)(C)CCNCc1ccc2c(c1)OCO2.O=C(NCCc1ccc2c(c1)OCO2)NC1(c2nc(-n3ccnc3)ns2)CC1
• InChI: InChI=1S/C21H24N6S2.C18H23N7O2S.C18H18N6O3S/c1-21(2,19-23-20(25-29-19)27-9-7-22-14-27)24-17-5-8-26(13-17)12-15-3-4-18-16(11-15)6-10-28-18;1-18(2,24(3)17-22-16(23-28-17)25-11-20-10-21-25)6-7-19-9-13-4-5-14-15(8-13)27-12-26-14;25-17(20-6-3-12-1-2-13-14(9-12)27-11-26-13)22-18(4-5-18)15-21-16(23-28-15)24-8-7-19-10-24/h3-4,6-7,9-11,14,17,24H,5,8,12-13H2,1-2H3;4-5,8,10-11,19H,6-7,9,12H2,1-3H3;1-2,7-10H,3-6,11H2,(H2,20,22,25)
• InChIKey: MQBAGRAROJCTFQ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 252.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.54
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine (CID 159638564) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine is CC(C)(NC1CCN(Cc2ccc3sccc3c2)C1)c1nc(-n2ccnc2)ns1.CN(c1nc(-n2cncn2)ns1)C(C)(C)CCNCc1ccc2c(c1)OCO2.O=C(NCCc1ccc2c(c1)OCO2)NC1(c2nc(-n3ccnc3)ns2)CC1.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine?

The InChIKey is MQBAGRAROJCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S2.C18H23N7O2S.C18H18N6O3S/c1-21(2,19-23-20(25-29-19)27-9-7-22-14-27)24-17-5-8-26(13-17)12-15-3-4-18-16(11-15)6-10-28-18;1-18(2,24(3)17-22-16(23-28-17)25-11-20-10-21-25)6-7-19-9-13-4-5-14-15(8-13)27-12-26-14;25-17(20-6-3-12-1-2-13-14(9-12)27-11-26-13)22-18(4-5-18)15-21-16(23-28-15)24-8-7-19-10-24/h3-4,6-7,9-11,14,17,24H,5,8,12-13H2,1-2H3;4-5,8,10-11,19H,6-7,9,12H2,1-3H3;1-2,7-10H,3-6,11H2,(H2,20,22,25).

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine has a molecular weight of 1224.54 g/mol, XLogP of 8.26, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 159638564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).