2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C50H54N16O5S4 — CID 123611096

IUPAC2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(N(C)c5ccc(CC(=O)Nc6nnc(CCC(O)CCc7nnc(NC(=O)Cc8ccccn8)s7)s6)nc5)cc4)s3)s2)cc1
InChIInChI=1S/C50H54N16O5S4/c1-65(2)35-16-11-31(12-17-35)26-39(68)53-47-61-57-43(72-47)9-4-5-10-44-58-62-48(73-44)54-40(69)27-32-13-18-36(19-14-32)66(3)37-20-15-34(52-30-37)29-42(71)56-50-64-60-46(75-50)24-22-38(67)21-23-45-59-63-49(74-45)55-41(70)28-33-8-6-7-25-51-33/h6-8,11-20,25,30,38,67H,4-5,9-10,21-24,26-29H2,1-3H3,(H,53,61,68)(H,54,62,69)(H,55,63,70)(H,56,64,71)
InChIKeyQLFYKDQTMKTFDW-UHFFFAOYSA-N
MW1087.36 g/mol
LogP6.93
Rot. Bonds26

About 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123611096) has the molecular formula C50H54N16O5S4 and a molecular weight of 1087.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123611096
Molecular FormulaC50H54N16O5S4
Molecular Weight1087.36 g/mol
Exact Mass1086.33
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(N(C)c5ccc(CC(=O)Nc6nnc(CCC(O)CCc7nnc(NC(=O)Cc8ccccn8)s7)s6)nc5)cc4)s3)s2)cc1
InChIInChI=1S/C50H54N16O5S4/c1-65(2)35-16-11-31(12-17-35)26-39(68)53-47-61-57-43(72-47)9-4-5-10-44-58-62-48(73-44)54-40(69)27-32-13-18-36(19-14-32)66(3)37-20-15-34(52-30-37)29-42(71)56-50-64-60-46(75-50)24-22-38(67)21-23-45-59-63-49(74-45)55-41(70)28-33-8-6-7-25-51-33/h6-8,11-20,25,30,38,67H,4-5,9-10,21-24,26-29H2,1-3H3,(H,53,61,68)(H,54,62,69)(H,55,63,70)(H,56,64,71)
InChIKeyQLFYKDQTMKTFDW-UHFFFAOYSA-N
XLogP6.93
TPSA272.01 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.36
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Related Compounds

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CID 90186089
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CID 118444105
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CID 118444166
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CID 123401057
CID 123401057
CID 123696032
CID 123696032
CID 123775029
CID 123775029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123611096) is 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is CN(C)c1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccc(N(C)c5ccc(CC(=O)Nc6nnc(CCC(O)CCc7nnc(NC(=O)Cc8ccccn8)s7)s6)nc5)cc4)s3)s2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QLFYKDQTMKTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N16O5S4/c1-65(2)35-16-11-31(12-17-35)26-39(68)53-47-61-57-43(72-47)9-4-5-10-44-58-62-48(73-44)54-40(69)27-32-13-18-36(19-14-32)66(3)37-20-15-34(52-30-37)29-42(71)56-50-64-60-46(75-50)24-22-38(67)21-23-45-59-63-49(74-45)55-41(70)28-33-8-6-7-25-51-33/h6-8,11-20,25,30,38,67H,4-5,9-10,21-24,26-29H2,1-3H3,(H,53,61,68)(H,54,62,69)(H,55,63,70)(H,56,64,71).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 1087.36 g/mol, XLogP of 6.93, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[5-[4-[5-[[2-[4-[[6-[2-[[5-[3-hydroxy-5-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3-pyridinyl]-methylamino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123611096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).