5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid

C60H52N10O7S4 — CID 137465383

IUPAC5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccc(C6CCN(C(=O)Nc7nc8ccccc8s7)c7cc(-c8nc(C(=O)O)c(CCCOc9cccc(N)c9)s8)ccc76)cc5s3)CCC4)nc2C(=O)N(C)C)cc1
InChIInChI=1S/C60H52N10O7S4/c1-68(2)55(71)51-52(34-17-21-39(76-3)22-18-34)81-54(65-51)36-16-15-33-9-7-26-69(45(33)29-36)59(74)67-58-63-44-24-20-35(31-49(44)80-58)41-25-27-70(60(75)66-57-62-43-12-4-5-13-47(43)79-57)46-30-37(19-23-42(41)46)53-64-50(56(72)73)48(78-53)14-8-28-77-40-11-6-10-38(61)32-40/h4-6,10-13,15-24,29-32,41H,7-9,14,25-28,61H2,1-3H3,(H,72,73)(H,62,66,75)(H,63,67,74)
InChIKeyUBYXOJUVKCEDFI-UHFFFAOYSA-N
MW1153.41 g/mol
LogP13.38
Rot. Bonds14

About 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid

5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137465383) has the molecular formula C60H52N10O7S4 and a molecular weight of 1153.41 g/mol. Its IUPAC name is 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137465383
Molecular FormulaC60H52N10O7S4
Molecular Weight1153.41 g/mol
Exact Mass1152.29
IUPAC Name5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccc(C6CCN(C(=O)Nc7nc8ccccc8s7)c7cc(-c8nc(C(=O)O)c(CCCOc9cccc(N)c9)s8)ccc76)cc5s3)CCC4)nc2C(=O)N(C)C)cc1
InChIInChI=1S/C60H52N10O7S4/c1-68(2)55(71)51-52(34-17-21-39(76-3)22-18-34)81-54(65-51)36-16-15-33-9-7-26-69(45(33)29-36)59(74)67-58-63-44-24-20-35(31-49(44)80-58)41-25-27-70(60(75)66-57-62-43-12-4-5-13-47(43)79-57)46-30-37(19-23-42(41)46)53-64-50(56(72)73)48(78-53)14-8-28-77-40-11-6-10-38(61)32-40/h4-6,10-13,15-24,29-32,41H,7-9,14,25-28,61H2,1-3H3,(H,72,73)(H,62,66,75)(H,63,67,74)
InChIKeyUBYXOJUVKCEDFI-UHFFFAOYSA-N
XLogP13.38
TPSA218.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.41
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid (CID 137465383) is 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2sc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccc(C6CCN(C(=O)Nc7nc8ccccc8s7)c7cc(-c8nc(C(=O)O)c(CCCOc9cccc(N)c9)s8)ccc76)cc5s3)CCC4)nc2C(=O)N(C)C)cc1.
What is the InChIKey of 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UBYXOJUVKCEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N10O7S4/c1-68(2)55(71)51-52(34-17-21-39(76-3)22-18-34)81-54(65-51)36-16-15-33-9-7-26-69(45(33)29-36)59(74)67-58-63-44-24-20-35(31-49(44)80-58)41-25-27-70(60(75)66-57-62-43-12-4-5-13-47(43)79-57)46-30-37(19-23-42(41)46)53-64-50(56(72)73)48(78-53)14-8-28-77-40-11-6-10-38(61)32-40/h4-6,10-13,15-24,29-32,41H,7-9,14,25-28,61H2,1-3H3,(H,72,73)(H,62,66,75)(H,63,67,74).
What are the key properties of 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid?
5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1153.41 g/mol, XLogP of 13.38, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137465383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).