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

C30H37FN4OS — CID 11569920

IUPAC3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C30H37FN4OS/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/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3
InChIKeyHBHNLGQZIGRNRB-UHFFFAOYSA-N
MW520.72 g/mol
LogP4.56
Rot. Bonds8

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

3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 11569920) has the molecular formula C30H37FN4OS and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID11569920
Molecular FormulaC30H37FN4OS
Molecular Weight520.72 g/mol
Exact Mass520.27
IUPAC Name3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C30H37FN4OS/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/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3
InChIKeyHBHNLGQZIGRNRB-UHFFFAOYSA-N
XLogP4.56
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide with MolForge

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Related Compounds

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
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
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11478611
tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 15950660
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 11410666
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 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) is 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(CC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is HBHNLGQZIGRNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4OS/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/h6-9,16-17,25,27H,2-5,10-15,19-21H2,1H3.
What are the key properties of 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 520.72 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 11569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).