N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide

C33H26N4O3S — CID 172636239

IUPACN-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C33H26N4O3S/c1-40-23-16-17-27-30(19-23)41-33(36-27)37-32(39)29(18-21-10-4-2-5-11-21)35-31(38)25-20-28(22-12-6-3-7-13-22)34-26-15-9-8-14-24(25)26/h2-17,19-20,29H,18H2,1H3,(H,35,38)(H,36,37,39)
InChIKeyLZWJBILEKYXMMU-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.50
Rot. Bonds8

About N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 172636239) has the molecular formula C33H26N4O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
PubChem CID172636239
Molecular FormulaC33H26N4O3S
Molecular Weight558.66 g/mol
Exact Mass558.17
IUPAC NameN-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
InChIInChI=1S/C33H26N4O3S/c1-40-23-16-17-27-30(19-23)41-33(36-27)37-32(39)29(18-21-10-4-2-5-11-21)35-31(38)25-20-28(22-12-6-3-7-13-22)34-26-15-9-8-14-24(25)26/h2-17,19-20,29H,18H2,1H3,(H,35,38)(H,36,37,39)
InChIKeyLZWJBILEKYXMMU-UHFFFAOYSA-N
XLogP6.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide (CID 172636239) is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide is COc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1.
What is the InChIKey of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is LZWJBILEKYXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O3S/c1-40-23-16-17-27-30(19-23)41-33(36-27)37-32(39)29(18-21-10-4-2-5-11-21)35-31(38)25-20-28(22-12-6-3-7-13-22)34-26-15-9-8-14-24(25)26/h2-17,19-20,29H,18H2,1H3,(H,35,38)(H,36,37,39).
What are the key properties of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 172636239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).