1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one

C20H24N4O2S — CID 138808873

IUPAC1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1nc(CC(=O)N2C[C@@H]3CN(C(=O)CCc4cccnc4)CC[C@@H]32)cs1
InChIInChI=1S/C20H24N4O2S/c1-14-22-17(13-27-14)9-20(26)24-12-16-11-23(8-6-18(16)24)19(25)5-4-15-3-2-7-21-10-15/h2-3,7,10,13,16,18H,4-6,8-9,11-12H2,1H3/t16-,18-/m0/s1
InChIKeyYMGCTYYHZANCQR-WMZOPIPTSA-N
MW384.51 g/mol
LogP2.08
Rot. Bonds5

About 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one

1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 138808873) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID138808873
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1nc(CC(=O)N2C[C@@H]3CN(C(=O)CCc4cccnc4)CC[C@@H]32)cs1
InChIInChI=1S/C20H24N4O2S/c1-14-22-17(13-27-14)9-20(26)24-12-16-11-23(8-6-18(16)24)19(25)5-4-15-3-2-7-21-10-15/h2-3,7,10,13,16,18H,4-6,8-9,11-12H2,1H3/t16-,18-/m0/s1
InChIKeyYMGCTYYHZANCQR-WMZOPIPTSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 125025642
3-pyridin-3-yl-1-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124553959
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-pyridin-3-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894611
2-(2-methyl-1,3-thiazol-4-yl)-1-[(3S)-3-(6-pyridin-3-yloxypyrazin-2-yl)piperidin-1-yl]ethanone
CID 95844058
2-(2-methyl-1,3-thiazol-4-yl)-1-[(3R)-3-(6-pyridin-3-yloxypyrazin-2-yl)piperidin-1-yl]ethanone
CID 95844059
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 114289980
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one (CID 138808873) is 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one is Cc1nc(CC(=O)N2C[C@@H]3CN(C(=O)CCc4cccnc4)CC[C@@H]32)cs1.
What is the InChIKey of 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is YMGCTYYHZANCQR-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-22-17(13-27-14)9-20(26)24-12-16-11-23(8-6-18(16)24)19(25)5-4-15-3-2-7-21-10-15/h2-3,7,10,13,16,18H,4-6,8-9,11-12H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one?
1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 384.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 138808873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).