(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

C22H30N4O4S2 — CID 26144674

IUPAC(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)CSc3nnc(C)s3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C22H30N4O4S2/c1-15(2)9-25-10-19(30-13-17-6-5-7-18(8-17)29-4)11-26(12-20(25)27)21(28)14-31-22-24-23-16(3)32-22/h5-8,15,19H,9-14H2,1-4H3/t19-/m0/s1
InChIKeyGFZLLFXUYDRFAL-IBGZPJMESA-N
MW478.64 g/mol
LogP2.86
Rot. Bonds9

About (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one (PubChem CID 26144674) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
PubChem CID26144674
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)CSc3nnc(C)s3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C22H30N4O4S2/c1-15(2)9-25-10-19(30-13-17-6-5-7-18(8-17)29-4)11-26(12-20(25)27)21(28)14-31-22-24-23-16(3)32-22/h5-8,15,19H,9-14H2,1-4H3/t19-/m0/s1
InChIKeyGFZLLFXUYDRFAL-IBGZPJMESA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-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

6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 45161211
(6S)-4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26227807
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163295
methyl 3-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45160686
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069
1-(2-methylpropyl)-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159397
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one (CID 26144674) is (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(C(=O)CSc3nnc(C)s3)CC(=O)N(CC(C)C)C2)c1.
What is the InChIKey of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
The InChIKey is GFZLLFXUYDRFAL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-15(2)9-25-10-19(30-13-17-6-5-7-18(8-17)29-4)11-26(12-20(25)27)21(28)14-31-22-24-23-16(3)32-22/h5-8,15,19H,9-14H2,1-4H3/t19-/m0/s1.
What are the key properties of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one?
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one has a molecular weight of 478.64 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26144674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).