3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one

C22H30N4O2S — CID 124955283

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
SMILESNc1nc(CCC(=O)N2CCC[C@@](O)(CN3CCc4ccccc4C3)CC2)cs1
InChIInChI=1S/C22H30N4O2S/c23-21-24-19(15-29-21)6-7-20(27)26-11-3-9-22(28,10-13-26)16-25-12-8-17-4-1-2-5-18(17)14-25/h1-2,4-5,15,28H,3,6-14,16H2,(H2,23,24)/t22-/m0/s1
InChIKeyFIRUYBLWXBAEIR-QFIPXVFZSA-N
MW414.58 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one (PubChem CID 124955283) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
PubChem CID124955283
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
SMILESNc1nc(CCC(=O)N2CCC[C@@](O)(CN3CCc4ccccc4C3)CC2)cs1
InChIInChI=1S/C22H30N4O2S/c23-21-24-19(15-29-21)6-7-20(27)26-11-3-9-22(28,10-13-26)16-25-12-8-17-4-1-2-5-18(17)14-25/h1-2,4-5,15,28H,3,6-14,16H2,(H2,23,24)/t22-/m0/s1
InChIKeyFIRUYBLWXBAEIR-QFIPXVFZSA-N
XLogP2.46
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one 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

3-(2-amino-1,3-thiazol-4-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 162626101
3-(2-amino-1,3-thiazol-4-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 110330168
3-(2-amino-1,3-thiazol-4-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
CID 56900936
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 95726071
3-(2-amino-1,3-thiazol-4-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138385355
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
3-(2-amino-1,3-thiazol-4-yl)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 135099521
3-(2-amino-1,3-thiazol-4-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]propan-1-one
CID 95719680
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
CID 125018230
3-(2-amino-1,3-thiazol-4-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propan-1-one
CID 163316647

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one (CID 124955283) is 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one is Nc1nc(CCC(=O)N2CCC[C@@](O)(CN3CCc4ccccc4C3)CC2)cs1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one?
The InChIKey is FIRUYBLWXBAEIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4O2S/c23-21-24-19(15-29-21)6-7-20(27)26-11-3-9-22(28,10-13-26)16-25-12-8-17-4-1-2-5-18(17)14-25/h1-2,4-5,15,28H,3,6-14,16H2,(H2,23,24)/t22-/m0/s1.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one has a molecular weight of 414.58 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one is sourced from PubChem (CID 124955283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).