N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid

C28H32ClF3N6O3S — CID 87627788

IUPACN-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(NCC3CCN(C)CC3)cc1Cl)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN6OS.C2HF3O2/c1-15(34)29-26-30-21-7-6-19-23(17-3-4-17)31-33(24(19)25(21)35-26)22-8-5-18(13-20(22)27)28-14-16-9-11-32(2)12-10-16;3-2(4,5)1(6)7/h5,8,13,16-17,28H,3-4,6-7,9-12,14H2,1-2H3,(H,29,30,34);(H,6,7)
InChIKeyGIQKXYYVKBNXOD-UHFFFAOYSA-N
MW625.12 g/mol
LogP5.97
Rot. Bonds6

About N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid

N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87627788) has the molecular formula C28H32ClF3N6O3S and a molecular weight of 625.12 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87627788
Molecular FormulaC28H32ClF3N6O3S
Molecular Weight625.12 g/mol
Exact Mass624.19
IUPAC NameN-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(NCC3CCN(C)CC3)cc1Cl)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN6OS.C2HF3O2/c1-15(34)29-26-30-21-7-6-19-23(17-3-4-17)31-33(24(19)25(21)35-26)22-8-5-18(13-20(22)27)28-14-16-9-11-32(2)12-10-16;3-2(4,5)1(6)7/h5,8,13,16-17,28H,3-4,6-7,9-12,14H2,1-2H3,(H,29,30,34);(H,6,7)
InChIKeyGIQKXYYVKBNXOD-UHFFFAOYSA-N
XLogP5.97
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid (CID 87627788) is N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(NCC3CCN(C)CC3)cc1Cl)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GIQKXYYVKBNXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6OS.C2HF3O2/c1-15(34)29-26-30-21-7-6-19-23(17-3-4-17)31-33(24(19)25(21)35-26)22-8-5-18(13-20(22)27)28-14-16-9-11-32(2)12-10-16;3-2(4,5)1(6)7/h5,8,13,16-17,28H,3-4,6-7,9-12,14H2,1-2H3,(H,29,30,34);(H,6,7).
What are the key properties of N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.12 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-[(1-methylpiperidin-4-yl)methylamino]phenyl]-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87627788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).