2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide

C23H24F4N4O3S2 — CID 146582795

IUPAC2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1
InChIInChI=1S/C23H24F4N4O3S2/c1-22(26,27)4-5-23(33)6-8-31(9-7-23)20(32)15-3-2-14(12-16(15)25)30-36(34)18-11-13(24)10-17-19(18)29-21(28)35-17/h2-3,10-12,30,33H,4-9H2,1H3,(H2,28,29)
InChIKeyROMZSXSSPBBABG-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.69
Rot. Bonds7

About 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide

2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide (PubChem CID 146582795) has the molecular formula C23H24F4N4O3S2 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
PubChem CID146582795
Molecular FormulaC23H24F4N4O3S2
Molecular Weight544.60 g/mol
Exact Mass544.12
IUPAC Name2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
SMILESCC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1
InChIInChI=1S/C23H24F4N4O3S2/c1-22(26,27)4-5-23(33)6-8-31(9-7-23)20(32)15-3-2-14(12-16(15)25)30-36(34)18-11-13(24)10-17-19(18)29-21(28)35-17/h2-3,10-12,30,33H,4-9H2,1H3,(H2,28,29)
InChIKeyROMZSXSSPBBABG-UHFFFAOYSA-N
XLogP4.69
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide
CID 146582788
[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
N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide
CID 163753147
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 165419776
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399101
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
CID 90447703
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 28689590
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide?
The IUPAC name of 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide (CID 146582795) is 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide.
What is the SMILES notation for 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide?
The canonical SMILES for 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide is CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide?
The InChIKey is ROMZSXSSPBBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S2/c1-22(26,27)4-5-23(33)6-8-31(9-7-23)20(32)15-3-2-14(12-16(15)25)30-36(34)18-11-13(24)10-17-19(18)29-21(28)35-17/h2-3,10-12,30,33H,4-9H2,1H3,(H2,28,29).
What are the key properties of 2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide?
2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide has a molecular weight of 544.60 g/mol, XLogP of 4.69, 7 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-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide is sourced from PubChem (CID 146582795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).