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

C21H23ClFN5O4S — CID 91755111

IUPAC4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide
SMILESCOC1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H23ClFN5O4S/c1-32-18-10-27(19-15(22)7-12(9-24-19)6-14(30)11-29)4-5-28(18)21(31)26-20-25-16-3-2-13(23)8-17(16)33-20/h2-3,7-9,14,18,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t14-,18?/m1/s1
InChIKeyUCVYUQYQRCZBGK-IKJXHCRLSA-N
MW495.96 g/mol
LogP2.71
Rot. Bonds6

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

4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide (PubChem CID 91755111) has the molecular formula C21H23ClFN5O4S and a molecular weight of 495.96 g/mol. Its IUPAC name is 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide
PubChem CID91755111
Molecular FormulaC21H23ClFN5O4S
Molecular Weight495.96 g/mol
Exact Mass495.11
IUPAC Name4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide
SMILESCOC1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H23ClFN5O4S/c1-32-18-10-27(19-15(22)7-12(9-24-19)6-14(30)11-29)4-5-28(18)21(31)26-20-25-16-3-2-13(23)8-17(16)33-20/h2-3,7-9,14,18,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t14-,18?/m1/s1
InChIKeyUCVYUQYQRCZBGK-IKJXHCRLSA-N
XLogP2.71
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide (CID 91755111) is 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide is COC1CN(c2ncc(C[C@@H](O)CO)cc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide?
The InChIKey is UCVYUQYQRCZBGK-IKJXHCRLSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S/c1-32-18-10-27(19-15(22)7-12(9-24-19)6-14(30)11-29)4-5-28(18)21(31)26-20-25-16-3-2-13(23)8-17(16)33-20/h2-3,7-9,14,18,29-30H,4-6,10-11H2,1H3,(H,25,26,31)/t14-,18?/m1/s1.
What are the key properties of 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide?
4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide has a molecular weight of 495.96 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxypiperazine-1-carboxamide is sourced from PubChem (CID 91755111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).