N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

C22H22N6OS2 — CID 146412658

IUPACN-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cnc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1
InChIInChI=1S/C22H22N6OS2/c1-13(15-3-4-20-19(10-15)24-12-30-20)28-7-5-16-9-17(11-23-18(16)6-8-28)21-26-27-22(31-21)25-14(2)29/h3-4,9-13H,5-8H2,1-2H3,(H,25,27,29)/t13-/m1/s1
InChIKeyZJVXUCXRGAAVCS-CYBMUJFWSA-N
MW450.59 g/mol
LogP4.33
Rot. Bonds4

About N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 146412658) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID146412658
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC NameN-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cnc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1
InChIInChI=1S/C22H22N6OS2/c1-13(15-3-4-20-19(10-15)24-12-30-20)28-7-5-16-9-17(11-23-18(16)6-8-28)21-26-27-22(31-21)25-14(2)29/h3-4,9-13H,5-8H2,1-2H3,(H,25,27,29)/t13-/m1/s1
InChIKeyZJVXUCXRGAAVCS-CYBMUJFWSA-N
XLogP4.33
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412558
N-[7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412660
5-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 146412743
N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
CID 146412611
1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
CID 167678898
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
CID 146412655
N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118911306
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146413102
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685704

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 146412658) is N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2cnc3c(c2)CCN([C@H](C)c2ccc4scnc4c2)CC3)s1.
What is the InChIKey of N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ZJVXUCXRGAAVCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-13(15-3-4-20-19(10-15)24-12-30-20)28-7-5-16-9-17(11-23-18(16)6-8-28)21-26-27-22(31-21)25-14(2)29/h3-4,9-13H,5-8H2,1-2H3,(H,25,27,29)/t13-/m1/s1.
What are the key properties of N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 146412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).