N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide

C19H21FN4O2S2 — CID 148990298

IUPACN-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(NS(C)(=O)=O)cc2[C@@H](F)C1
InChIInChI=1S/C19H21FN4O2S2/c1-12(13-3-4-19-18(7-13)22-11-27-19)24-6-5-17-15(16(20)10-24)8-14(9-21-17)23-28(2,25)26/h3-4,7-9,11-12,16,23H,5-6,10H2,1-2H3/t12?,16-/m0/s1
InChIKeyPXONNQGCSNFVSP-INSVYWFGSA-N
MW420.54 g/mol
LogP3.69
Rot. Bonds4

About N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide

N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide (PubChem CID 148990298) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide
PubChem CID148990298
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC NameN-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(NS(C)(=O)=O)cc2[C@@H](F)C1
InChIInChI=1S/C19H21FN4O2S2/c1-12(13-3-4-19-18(7-13)22-11-27-19)24-6-5-17-15(16(20)10-24)8-14(9-21-17)23-28(2,25)26/h3-4,7-9,11-12,16,23H,5-6,10H2,1-2H3/t12?,16-/m0/s1
InChIKeyPXONNQGCSNFVSP-INSVYWFGSA-N
XLogP3.69
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide?
The IUPAC name of N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide (CID 148990298) is N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide is CC(c1ccc2scnc2c1)N1CCc2ncc(NS(C)(=O)=O)cc2[C@@H](F)C1.
What is the InChIKey of N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide?
The InChIKey is PXONNQGCSNFVSP-INSVYWFGSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c1-12(13-3-4-19-18(7-13)22-11-27-19)24-6-5-17-15(16(20)10-24)8-14(9-21-17)23-28(2,25)26/h3-4,7-9,11-12,16,23H,5-6,10H2,1-2H3/t12?,16-/m0/s1.
What are the key properties of N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide?
N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-7-[1-(1,3-benzothiazol-5-yl)ethyl]-5-fluoro-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]methanesulfonamide is sourced from PubChem (CID 148990298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).