N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide

C20H21ClFN5O3S — CID 88547480

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncc(CC(O)CO)cc2F)CC1
InChIInChI=1S/C20H21ClFN5O3S/c21-13-1-2-16-17(9-13)31-19(24-16)25-20(30)27-5-3-26(4-6-27)18-15(22)8-12(10-23-18)7-14(29)11-28/h1-2,8-10,14,28-29H,3-7,11H2,(H,24,25,30)
InChIKeySTXPENJJMUYCAL-UHFFFAOYSA-N
MW465.94 g/mol
LogP2.73
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 88547480) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
PubChem CID88547480
Molecular FormulaC20H21ClFN5O3S
Molecular Weight465.94 g/mol
Exact Mass465.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncc(CC(O)CO)cc2F)CC1
InChIInChI=1S/C20H21ClFN5O3S/c21-13-1-2-16-17(9-13)31-19(24-16)25-20(30)27-5-3-26(4-6-27)18-15(22)8-12(10-23-18)7-14(29)11-28/h1-2,8-10,14,28-29H,3-7,11H2,(H,24,25,30)
InChIKeySTXPENJJMUYCAL-UHFFFAOYSA-N
XLogP2.73
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide (CID 88547480) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncc(CC(O)CO)cc2F)CC1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is STXPENJJMUYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c21-13-1-2-16-17(9-13)31-19(24-16)25-20(30)27-5-3-26(4-6-27)18-15(22)8-12(10-23-18)7-14(29)11-28/h1-2,8-10,14,28-29H,3-7,11H2,(H,24,25,30).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 88547480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).