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

C19H21N3O3S2 — CID 146412796

IUPAC7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2C(O)C1
InChIInChI=1S/C19H21N3O3S2/c1-12(13-3-4-19-17(7-13)21-11-26-19)22-6-5-16-15(18(23)10-22)8-14(9-20-16)27(2,24)25/h3-4,7-9,11-12,18,23H,5-6,10H2,1-2H3
InChIKeyHVEBKGUKYDWFFP-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.75
Rot. Bonds3

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

7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol (PubChem CID 146412796) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol.

Molecular Properties

Compound Name7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol
PubChem CID146412796
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol
SMILESCC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2C(O)C1
InChIInChI=1S/C19H21N3O3S2/c1-12(13-3-4-19-17(7-13)21-11-26-19)22-6-5-16-15(18(23)10-22)8-14(9-20-16)27(2,24)25/h3-4,7-9,11-12,18,23H,5-6,10H2,1-2H3
InChIKeyHVEBKGUKYDWFFP-UHFFFAOYSA-N
XLogP2.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol?
The IUPAC name of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol (CID 146412796) is 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol.
What is the SMILES notation for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol?
The canonical SMILES for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol is CC(c1ccc2scnc2c1)N1CCc2ncc(S(C)(=O)=O)cc2C(O)C1.
What is the InChIKey of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol?
The InChIKey is HVEBKGUKYDWFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12(13-3-4-19-17(7-13)21-11-26-19)22-6-5-16-15(18(23)10-22)8-14(9-20-16)27(2,24)25/h3-4,7-9,11-12,18,23H,5-6,10H2,1-2H3.
What are the key properties of 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol?
7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol has a molecular weight of 403.53 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol is sourced from PubChem (CID 146412796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).