N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide

C26H34FN5OS — CID 92668497

IUPACN-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1CCCNC(=O)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C26H34FN5OS/c1-17-6-3-7-18(2)32(17)13-5-12-28-26(33)19-10-14-31(15-11-19)25-24-23(29-16-30-25)22-20(27)8-4-9-21(22)34-24/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3,(H,28,33)/t17-,18-/m0/s1
InChIKeyIHYDDBVYUNOGKR-ROUUACIJSA-N
MW483.66 g/mol
LogP4.97
Rot. Bonds6

About N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 92668497) has the molecular formula C26H34FN5OS and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID92668497
Molecular FormulaC26H34FN5OS
Molecular Weight483.66 g/mol
Exact Mass483.25
IUPAC NameN-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESC[C@H]1CCC[C@H](C)N1CCCNC(=O)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C26H34FN5OS/c1-17-6-3-7-18(2)32(17)13-5-12-28-26(33)19-10-14-31(15-11-19)25-24-23(29-16-30-25)22-20(27)8-4-9-21(22)34-24/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3,(H,28,33)/t17-,18-/m0/s1
InChIKeyIHYDDBVYUNOGKR-ROUUACIJSA-N
XLogP4.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 92668497) is N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is C[C@H]1CCC[C@H](C)N1CCCNC(=O)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1.
What is the InChIKey of N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is IHYDDBVYUNOGKR-ROUUACIJSA-N. The full InChI is InChI=1S/C26H34FN5OS/c1-17-6-3-7-18(2)32(17)13-5-12-28-26(33)19-10-14-31(15-11-19)25-24-23(29-16-30-25)22-20(27)8-4-9-21(22)34-24/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3,(H,28,33)/t17-,18-/m0/s1.
What are the key properties of N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 483.66 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 92668497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).