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

C21H23ClFN5O3S — CID 88875843

IUPAC(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H23ClFN5O3S/c1-12-10-27(19-16(22)7-13(9-24-19)6-15(30)11-29)4-5-28(12)21(31)26-20-25-17-3-2-14(23)8-18(17)32-20/h2-3,7-9,12,15,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t12-,15-/m1/s1
InChIKeySRAUTTLRNBOIMG-IUODEOHRSA-N
MW479.97 g/mol
LogP3.12
Rot. Bonds5

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

(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 88875843) has the molecular formula C21H23ClFN5O3S and a molecular weight of 479.97 g/mol. Its IUPAC name is (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID88875843
Molecular FormulaC21H23ClFN5O3S
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H23ClFN5O3S/c1-12-10-27(19-16(22)7-13(9-24-19)6-15(30)11-29)4-5-28(12)21(31)26-20-25-17-3-2-14(23)8-18(17)32-20/h2-3,7-9,12,15,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t12-,15-/m1/s1
InChIKeySRAUTTLRNBOIMG-IUODEOHRSA-N
XLogP3.12
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (CID 88875843) is (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is SRAUTTLRNBOIMG-IUODEOHRSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S/c1-12-10-27(19-16(22)7-13(9-24-19)6-15(30)11-29)4-5-28(12)21(31)26-20-25-17-3-2-14(23)8-18(17)32-20/h2-3,7-9,12,15,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t12-,15-/m1/s1.
What are the key properties of (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 88875843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).