3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C26H24F3N5O3S — CID 87091106

IUPAC3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](NCCC(F)(F)F)CC4)c2)cc1
InChIInChI=1S/C26H24F3N5O3S/c27-26(28,29)10-11-31-19-8-9-21-22(13-19)38-25(33-21)34-24(36)17-2-1-3-20(12-17)37-15-23(35)32-18-6-4-16(14-30)5-7-18/h1-7,12,19,31H,8-11,13,15H2,(H,32,35)(H,33,34,36)/t19-/m0/s1
InChIKeyUGJKHEPAJCKSQK-IBGZPJMESA-N
MW543.57 g/mol
LogP4.68
Rot. Bonds9

About 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 87091106) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID87091106
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](NCCC(F)(F)F)CC4)c2)cc1
InChIInChI=1S/C26H24F3N5O3S/c27-26(28,29)10-11-31-19-8-9-21-22(13-19)38-25(33-21)34-24(36)17-2-1-3-20(12-17)37-15-23(35)32-18-6-4-16(14-30)5-7-18/h1-7,12,19,31H,8-11,13,15H2,(H,32,35)(H,33,34,36)/t19-/m0/s1
InChIKeyUGJKHEPAJCKSQK-IBGZPJMESA-N
XLogP4.68
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 87091106) is 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](NCCC(F)(F)F)CC4)c2)cc1.
What is the InChIKey of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is UGJKHEPAJCKSQK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c27-26(28,29)10-11-31-19-8-9-21-22(13-19)38-25(33-21)34-24(36)17-2-1-3-20(12-17)37-15-23(35)32-18-6-4-16(14-30)5-7-18/h1-7,12,19,31H,8-11,13,15H2,(H,32,35)(H,33,34,36)/t19-/m0/s1.
What are the key properties of 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 543.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[(6S)-6-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 87091106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).