2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C22H29N3O3S — CID 155991921

IUPAC2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC(O)(COc2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C22H29N3O3S/c26-20(24-21-23-18-9-4-5-10-19(18)29-21)15-25-13-6-11-22(27,12-14-25)16-28-17-7-2-1-3-8-17/h1-3,7-8,27H,4-6,9-16H2,(H,23,24,26)
InChIKeyRGKSIKHRNUORCX-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.26
Rot. Bonds6

About 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 155991921) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID155991921
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC(O)(COc2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C22H29N3O3S/c26-20(24-21-23-18-9-4-5-10-19(18)29-21)15-25-13-6-11-22(27,12-14-25)16-28-17-7-2-1-3-8-17/h1-3,7-8,27H,4-6,9-16H2,(H,23,24,26)
InChIKeyRGKSIKHRNUORCX-UHFFFAOYSA-N
XLogP3.26
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-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

2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 155991910
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]acetamide
CID 136585052
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide
CID 155991909
2-(4-aminopiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 79328104
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 120772381
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 134813121
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 120759166

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 155991921) is 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCCC(O)(COc2ccccc2)CC1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RGKSIKHRNUORCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-20(24-21-23-18-9-4-5-10-19(18)29-21)15-25-13-6-11-22(27,12-14-25)16-28-17-7-2-1-3-8-17/h1-3,7-8,27H,4-6,9-16H2,(H,23,24,26).
What are the key properties of 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 155991921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).