6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one

C22H24N4O2S — CID 118536491

IUPAC6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1
InChIInChI=1S/C22H24N4O2S/c1-14(16-5-6-18-19(12-16)29-21(27)24-18)17-9-11-26(25-17)20-7-4-15(13-23-20)8-10-22(2,3)28/h4-7,9,11-14,28H,8,10H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyFFVHXLLNNNHUKW-AWEZNQCLSA-N
MW408.53 g/mol
LogP4.03
Rot. Bonds6

About 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one

6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 118536491) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID118536491
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one
SMILESC[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1
InChIInChI=1S/C22H24N4O2S/c1-14(16-5-6-18-19(12-16)29-21(27)24-18)17-9-11-26(25-17)20-7-4-15(13-23-20)8-10-22(2,3)28/h4-7,9,11-14,28H,8,10H2,1-3H3,(H,24,27)/t14-/m0/s1
InChIKeyFFVHXLLNNNHUKW-AWEZNQCLSA-N
XLogP4.03
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 118536491) is 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1.
What is the InChIKey of 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is FFVHXLLNNNHUKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14(16-5-6-18-19(12-16)29-21(27)24-18)17-9-11-26(25-17)20-7-4-15(13-23-20)8-10-22(2,3)28/h4-7,9,11-14,28H,8,10H2,1-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one?
6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 408.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[1-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 118536491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).