N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide

C31H32N4O3S — CID 123452871

IUPACN-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)C1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1
InChIInChI=1S/C31H32N4O3S/c1-34(2)24-11-13-26-28(18-24)39-31(32-26)33-29(37)22-6-3-5-21(16-22)27-7-4-14-35(27)30(38)23-9-8-20-17-25(36)12-10-19(20)15-23/h3,5-6,8-10,12,15-17,24,27,36H,4,7,11,13-14,18H2,1-2H3,(H,32,33,37)
InChIKeyQWXGUPIKXSSSSN-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.65
Rot. Bonds5

About N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide

N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 123452871) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID123452871
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC NameN-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)C1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1
InChIInChI=1S/C31H32N4O3S/c1-34(2)24-11-13-26-28(18-24)39-31(32-26)33-29(37)22-6-3-5-21(16-22)27-7-4-14-35(27)30(38)23-9-8-20-17-25(36)12-10-19(20)15-23/h3,5-6,8-10,12,15-17,24,27,36H,4,7,11,13-14,18H2,1-2H3,(H,32,33,37)
InChIKeyQWXGUPIKXSSSSN-UHFFFAOYSA-N
XLogP5.65
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide (CID 123452871) is N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide is CN(C)C1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1.
What is the InChIKey of N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is QWXGUPIKXSSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-34(2)24-11-13-26-28(18-24)39-31(32-26)33-29(37)22-6-3-5-21(16-22)27-7-4-14-35(27)30(38)23-9-8-20-17-25(36)12-10-19(20)15-23/h3,5-6,8-10,12,15-17,24,27,36H,4,7,11,13-14,18H2,1-2H3,(H,32,33,37).
What are the key properties of N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide?
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide has a molecular weight of 540.69 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 123452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).