(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

C21H24FN5O3S — CID 71498842

IUPAC(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1
InChIInChI=1S/C21H24FN5O3S/c1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28/h3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30)/t13-,17+/m0/s1
InChIKeyMOYYIRTYGZTKTA-SUMWQHHRSA-N
MW445.52 g/mol
LogP2.91
Rot. Bonds4

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

(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 71498842) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
PubChem CID71498842
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1
InChIInChI=1S/C21H24FN5O3S/c1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28/h3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30)/t13-,17+/m0/s1
InChIKeyMOYYIRTYGZTKTA-SUMWQHHRSA-N
XLogP2.91
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 71498842) is (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1.
What is the InChIKey of (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is MOYYIRTYGZTKTA-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28/h3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30)/t13-,17+/m0/s1.
What are the key properties of (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71498842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).