3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide

C28H34N4O4S — CID 56597183

IUPAC3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(OC)c4)c3)sc2C1
InChIInChI=1S/C28H34N4O4S/c1-5-13-29-21-10-11-22-25(16-21)37-28(31-22)32-27(34)19-8-6-7-18(14-19)17(2)30-26(33)20-9-12-23(35-3)24(15-20)36-4/h6-9,12,14-15,17,21,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,21+/m1/s1
InChIKeyMOZJYPDRNHDIPZ-UTKZUKDTSA-N
MW522.67 g/mol
LogP4.76
Rot. Bonds10

About 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide

3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide (PubChem CID 56597183) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
PubChem CID56597183
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(OC)c4)c3)sc2C1
InChIInChI=1S/C28H34N4O4S/c1-5-13-29-21-10-11-22-25(16-21)37-28(31-22)32-27(34)19-8-6-7-18(14-19)17(2)30-26(33)20-9-12-23(35-3)24(15-20)36-4/h6-9,12,14-15,17,21,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,21+/m1/s1
InChIKeyMOZJYPDRNHDIPZ-UTKZUKDTSA-N
XLogP4.76
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide (CID 56597183) is 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide is CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(OC)c4)c3)sc2C1.
What is the InChIKey of 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
The InChIKey is MOZJYPDRNHDIPZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-5-13-29-21-10-11-22-25(16-21)37-28(31-22)32-27(34)19-8-6-7-18(14-19)17(2)30-26(33)20-9-12-23(35-3)24(15-20)36-4/h6-9,12,14-15,17,21,29H,5,10-11,13,16H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,21+/m1/s1.
What are the key properties of 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide?
3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide has a molecular weight of 522.67 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(1R)-1-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 56597183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).