2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide

C22H23F3N4O3S2 — CID 146582788

IUPAC2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide
SMILESNc1nc2c(S(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1
InChIInChI=1S/C22H23F3N4O3S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-34(32)17-3-1-2-16-18(17)27-20(26)33-16/h1-7,28,31H,8-13H2,(H2,26,27)
InChIKeyMWYCDNNDKRVJHX-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.32
Rot. Bonds6

About 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide

2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide (PubChem CID 146582788) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide
PubChem CID146582788
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC Name2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide
SMILESNc1nc2c(S(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1
InChIInChI=1S/C22H23F3N4O3S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-34(32)17-3-1-2-16-18(17)27-20(26)33-16/h1-7,28,31H,8-13H2,(H2,26,27)
InChIKeyMWYCDNNDKRVJHX-UHFFFAOYSA-N
XLogP4.32
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
CID 146582795
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
CID 123404014
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 159868297
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
4-[(2-amino-1,3-benzothiazol-4-yl)sulfanylamino]benzoic acid
CID 144699528
[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
CID 146582631
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide?
The IUPAC name of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide (CID 146582788) is 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide.
What is the SMILES notation for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide?
The canonical SMILES for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide is Nc1nc2c(S(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1.
What is the InChIKey of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide?
The InChIKey is MWYCDNNDKRVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-34(32)17-3-1-2-16-18(17)27-20(26)33-16/h1-7,28,31H,8-13H2,(H2,26,27).
What are the key properties of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide?
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide has a molecular weight of 512.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide is sourced from PubChem (CID 146582788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).