(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide

C20H21ClFN5O3S — CID 89330453

IUPAC(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H21ClFN5O3S/c1-11-9-26(18-14(22)6-12(8-23-18)16(29)10-28)4-5-27(11)20(30)25-19-24-15-3-2-13(21)7-17(15)31-19/h2-3,6-8,11,16,28-29H,4-5,9-10H2,1H3,(H,24,25,30)/t11-,16+/m1/s1
InChIKeyIDHWTEVUUGOISB-BZNIZROVSA-N
MW465.94 g/mol
LogP3.25
Rot. Bonds4

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

(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide (PubChem CID 89330453) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
PubChem CID89330453
Molecular FormulaC20H21ClFN5O3S
Molecular Weight465.94 g/mol
Exact Mass465.10
IUPAC Name(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H21ClFN5O3S/c1-11-9-26(18-14(22)6-12(8-23-18)16(29)10-28)4-5-27(11)20(30)25-19-24-15-3-2-13(21)7-17(15)31-19/h2-3,6-8,11,16,28-29H,4-5,9-10H2,1H3,(H,24,25,30)/t11-,16+/m1/s1
InChIKeyIDHWTEVUUGOISB-BZNIZROVSA-N
XLogP3.25
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide (CID 89330453) is (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is IDHWTEVUUGOISB-BZNIZROVSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c1-11-9-26(18-14(22)6-12(8-23-18)16(29)10-28)4-5-27(11)20(30)25-19-24-15-3-2-13(21)7-17(15)31-19/h2-3,6-8,11,16,28-29H,4-5,9-10H2,1H3,(H,24,25,30)/t11-,16+/m1/s1.
What are the key properties of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 89330453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).