1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

C29H31N5O3S — CID 142441565

IUPAC1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3s2)C1
InChIInChI=1S/C29H31N5O3S/c1-31(2)22-11-14-33(17-22)29-30-24-10-9-21(15-27(24)38-29)34-18-23(28(36)37)26(35)16-25(34)19-5-7-20(8-6-19)32-12-3-4-13-32/h5-10,15-16,18,22H,3-4,11-14,17H2,1-2H3,(H,36,37)/t22-/m0/s1
InChIKeyQWNPKJRKMFGRQF-QFIPXVFZSA-N
MW529.67 g/mol
LogP4.55
Rot. Bonds6

About 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid

1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (PubChem CID 142441565) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
PubChem CID142441565
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3s2)C1
InChIInChI=1S/C29H31N5O3S/c1-31(2)22-11-14-33(17-22)29-30-24-10-9-21(15-27(24)38-29)34-18-23(28(36)37)26(35)16-25(34)19-5-7-20(8-6-19)32-12-3-4-13-32/h5-10,15-16,18,22H,3-4,11-14,17H2,1-2H3,(H,36,37)/t22-/m0/s1
InChIKeyQWNPKJRKMFGRQF-QFIPXVFZSA-N
XLogP4.55
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid (CID 142441565) is 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is CN(C)[C@H]1CCN(c2nc3ccc(-n4cc(C(=O)O)c(=O)cc4-c4ccc(N5CCCC5)cc4)cc3s2)C1.
What is the InChIKey of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
The InChIKey is QWNPKJRKMFGRQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-31(2)22-11-14-33(17-22)29-30-24-10-9-21(15-27(24)38-29)34-18-23(28(36)37)26(35)16-25(34)19-5-7-20(8-6-19)32-12-3-4-13-32/h5-10,15-16,18,22H,3-4,11-14,17H2,1-2H3,(H,36,37)/t22-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid?
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid has a molecular weight of 529.67 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 142441565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).