N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C22H19ClN4O4S3 — CID 86295886

IUPACN-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2nc(Cl)cs2)CC1
InChIInChI=1S/C22H19ClN4O4S3/c23-18-12-32-21(25-18)22(29)8-10-27(11-9-22)20(28)14-4-6-15(7-5-14)26-34(30,31)17-3-1-2-16-19(17)24-13-33-16/h1-7,12-13,26,29H,8-11H2
InChIKeyXWQMONFBGADULZ-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.33
Rot. Bonds5

About N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 86295886) has the molecular formula C22H19ClN4O4S3 and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID86295886
Molecular FormulaC22H19ClN4O4S3
Molecular Weight535.07 g/mol
Exact Mass534.03
IUPAC NameN-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2nc(Cl)cs2)CC1
InChIInChI=1S/C22H19ClN4O4S3/c23-18-12-32-21(25-18)22(29)8-10-27(11-9-22)20(28)14-4-6-15(7-5-14)26-34(30,31)17-3-1-2-16-19(17)24-13-33-16/h1-7,12-13,26,29H,8-11H2
InChIKeyXWQMONFBGADULZ-UHFFFAOYSA-N
XLogP4.33
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 86295886) is N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2nc(Cl)cs2)CC1.
What is the InChIKey of N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is XWQMONFBGADULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S3/c23-18-12-32-21(25-18)22(29)8-10-27(11-9-22)20(28)14-4-6-15(7-5-14)26-34(30,31)17-3-1-2-16-19(17)24-13-33-16/h1-7,12-13,26,29H,8-11H2.
What are the key properties of N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 535.07 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 86295886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).