5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C26H24Cl2N6O4S2 — CID 139499798

IUPAC5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nnc(CCCCc2nnc(NC(O)C3Cc4cc(Cl)ccc4O3)s2)s1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C26H24Cl2N6O4S2/c27-15-5-7-17-13(9-15)11-19(37-17)23(35)29-25-33-31-21(39-25)3-1-2-4-22-32-34-26(40-22)30-24(36)20-12-14-10-16(28)6-8-18(14)38-20/h5-10,19-20,23,35H,1-4,11-12H2,(H,29,33)(H,30,34,36)
InChIKeyFPSYQMPJULUNBO-UHFFFAOYSA-N
MW619.56 g/mol
LogP4.94
Rot. Bonds10

About 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 139499798) has the molecular formula C26H24Cl2N6O4S2 and a molecular weight of 619.56 g/mol. Its IUPAC name is 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID139499798
Molecular FormulaC26H24Cl2N6O4S2
Molecular Weight619.56 g/mol
Exact Mass618.07
IUPAC Name5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nnc(CCCCc2nnc(NC(O)C3Cc4cc(Cl)ccc4O3)s2)s1)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C26H24Cl2N6O4S2/c27-15-5-7-17-13(9-15)11-19(37-17)23(35)29-25-33-31-21(39-25)3-1-2-4-22-32-34-26(40-22)30-24(36)20-12-14-10-16(28)6-8-18(14)38-20/h5-10,19-20,23,35H,1-4,11-12H2,(H,29,33)(H,30,34,36)
InChIKeyFPSYQMPJULUNBO-UHFFFAOYSA-N
XLogP4.94
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 139499798) is 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1nnc(CCCCc2nnc(NC(O)C3Cc4cc(Cl)ccc4O3)s2)s1)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FPSYQMPJULUNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O4S2/c27-15-5-7-17-13(9-15)11-19(37-17)23(35)29-25-33-31-21(39-25)3-1-2-4-22-32-34-26(40-22)30-24(36)20-12-14-10-16(28)6-8-18(14)38-20/h5-10,19-20,23,35H,1-4,11-12H2,(H,29,33)(H,30,34,36).
What are the key properties of 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 619.56 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[4-[5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-hydroxymethyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 139499798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).