acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate

C34H47FN4O5S — CID 158054173

IUPACacetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate
SMILESCC(=O)O.CC=O.CN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.O
InChIInChI=1S/C30H37FN4OS.C2H4O2.C2H4O.H2O/c1-33(30(36)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-11-34-20-27(21-34)35-12-14-37-15-13-35;1-2(3)4;1-2-3;/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3;1H3,(H,3,4);2H,1H3;1H2
InChIKeyWUWVUOKOCUXGGJ-UHFFFAOYSA-N
MW642.84 g/mol
LogP4.03
Rot. Bonds8

About acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate

acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate (PubChem CID 158054173) has the molecular formula C34H47FN4O5S and a molecular weight of 642.84 g/mol. Its IUPAC name is acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate
PubChem CID158054173
Molecular FormulaC34H47FN4O5S
Molecular Weight642.84 g/mol
Exact Mass642.33
IUPAC Nameacetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate
SMILESCC(=O)O.CC=O.CN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.O
InChIInChI=1S/C30H37FN4OS.C2H4O2.C2H4O.H2O/c1-33(30(36)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-11-34-20-27(21-34)35-12-14-37-15-13-35;1-2(3)4;1-2-3;/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3;1H3,(H,3,4);2H,1H3;1H2
InChIKeyWUWVUOKOCUXGGJ-UHFFFAOYSA-N
XLogP4.03
TPSA136.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate 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-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11569920
3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 15986194
4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
CID 69325761
3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11341351
tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 15950722
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931
3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 72767211
acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
CID 162015798
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 68978682
acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 69032761
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11478611

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate?
The IUPAC name of acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate (CID 158054173) is acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate.
What is the SMILES notation for acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate?
The canonical SMILES for acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate is CC(=O)O.CC=O.CN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.O.
What is the InChIKey of acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate?
The InChIKey is WUWVUOKOCUXGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4OS.C2H4O2.C2H4O.H2O/c1-33(30(36)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-11-34-20-27(21-34)35-12-14-37-15-13-35;1-2(3)4;1-2-3;/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3;1H3,(H,3,4);2H,1H3;1H2.
What are the key properties of acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate?
acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate has a molecular weight of 642.84 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide;hydrate is sourced from PubChem (CID 158054173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).