4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol

C19H27NO3S — CID 122133307

IUPAC4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol
SMILESO=S1(=O)CCC(O)(CN(C2CC2)C2CCCc3ccccc32)CC1
InChIInChI=1S/C19H27NO3S/c21-19(10-12-24(22,23)13-11-19)14-20(16-8-9-16)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,16,18,21H,3,5,7-14H2
InChIKeyQBKUJNOGIVNSEM-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.47
Rot. Bonds4

About 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol

4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol (PubChem CID 122133307) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol
PubChem CID122133307
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol
SMILESO=S1(=O)CCC(O)(CN(C2CC2)C2CCCc3ccccc32)CC1
InChIInChI=1S/C19H27NO3S/c21-19(10-12-24(22,23)13-11-19)14-20(16-8-9-16)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,16,18,21H,3,5,7-14H2
InChIKeyQBKUJNOGIVNSEM-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol 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

1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol
CID 55243248
2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-pyridin-4-ylacetamide
CID 154748560
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
CID 51730947
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735
2-[[cyclopropyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 98730593
2-[[cyclopropyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52501122
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 56525663
N-(2-cyanophenyl)-3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 56525567
2-[cyclopropyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 52511480
2-[carboxymethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026801
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
CID 115337961
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol (CID 122133307) is 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol is O=S1(=O)CCC(O)(CN(C2CC2)C2CCCc3ccccc32)CC1.
What is the InChIKey of 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol?
The InChIKey is QBKUJNOGIVNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-19(10-12-24(22,23)13-11-19)14-20(16-8-9-16)18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,16,18,21H,3,5,7-14H2.
What are the key properties of 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol?
4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol has a molecular weight of 349.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 122133307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).