5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole

C19H20FN3O2S2 — CID 146412764

IUPAC5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2[C@H](F)C1
InChIInChI=1S/C19H20FN3O2S2/c1-12(13-3-4-19-18(7-13)22-11-26-19)23-6-5-17-15(16(20)10-23)8-14(9-21-17)27(2,24)25/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3/t12?,16-/m1/s1
InChIKeyUKRDNLMGAFCWRE-PVQCJRHBSA-N
MW405.52 g/mol
LogP3.72
Rot. Bonds3

About 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole

5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole (PubChem CID 146412764) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole
PubChem CID146412764
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC Name5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2[C@H](F)C1
InChIInChI=1S/C19H20FN3O2S2/c1-12(13-3-4-19-18(7-13)22-11-26-19)23-6-5-17-15(16(20)10-23)8-14(9-21-17)27(2,24)25/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3/t12?,16-/m1/s1
InChIKeyUKRDNLMGAFCWRE-PVQCJRHBSA-N
XLogP3.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole (CID 146412764) is 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2[C@H](F)C1.
What is the InChIKey of 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole?
The InChIKey is UKRDNLMGAFCWRE-PVQCJRHBSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-12(13-3-4-19-18(7-13)22-11-26-19)23-6-5-17-15(16(20)10-23)8-14(9-21-17)27(2,24)25/h3-4,7-9,11-12,16H,5-6,10H2,1-2H3/t12?,16-/m1/s1.
What are the key properties of 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole?
5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole has a molecular weight of 405.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).