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

C20H22N4OS — CID 146412558

IUPACN-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1ccc2c(n1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N4OS/c1-13(16-3-5-19-18(11-16)21-12-26-19)24-9-7-15-4-6-20(22-14(2)25)23-17(15)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,25)
InChIKeyJASGMYDZQMTVJG-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.81
Rot. Bonds3

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

N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide (PubChem CID 146412558) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide.

Molecular Properties

Compound NameN-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
PubChem CID146412558
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1ccc2c(n1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N4OS/c1-13(16-3-5-19-18(11-16)21-12-26-19)24-9-7-15-4-6-20(22-14(2)25)23-17(15)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,25)
InChIKeyJASGMYDZQMTVJG-UHFFFAOYSA-N
XLogP3.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide?
The IUPAC name of N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide (CID 146412558) is N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide.
What is the SMILES notation for N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide?
The canonical SMILES for N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide is CC(=O)Nc1ccc2c(n1)CCN(C(C)c1ccc3scnc3c1)CC2.
What is the InChIKey of N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide?
The InChIKey is JASGMYDZQMTVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(16-3-5-19-18(11-16)21-12-26-19)24-9-7-15-4-6-20(22-14(2)25)23-17(15)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,22,23,25).
What are the key properties of N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide?
N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide is sourced from PubChem (CID 146412558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).