4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

C21H31FN4OS — CID 58791980

IUPAC4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(CN3CCC(N(C)C)C3)cs2)cc1F
InChIInChI=1S/C21H31FN4OS/c1-4-5-6-11-27-20-8-7-16(12-19(20)22)23-21-24-17(15-28-21)13-26-10-9-18(14-26)25(2)3/h7-8,12,15,18H,4-6,9-11,13-14H2,1-3H3,(H,23,24)
InChIKeyWSVAWUVJKHQBET-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.73
Rot. Bonds10

About 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 58791980) has the molecular formula C21H31FN4OS and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
PubChem CID58791980
Molecular FormulaC21H31FN4OS
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(CN3CCC(N(C)C)C3)cs2)cc1F
InChIInChI=1S/C21H31FN4OS/c1-4-5-6-11-27-20-8-7-16(12-19(20)22)23-21-24-17(15-28-21)13-26-10-9-18(14-26)25(2)3/h7-8,12,15,18H,4-6,9-11,13-14H2,1-3H3,(H,23,24)
InChIKeyWSVAWUVJKHQBET-UHFFFAOYSA-N
XLogP4.73
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
CID 58791597
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 58792009
1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 58791317
4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 58791843
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
5-[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791523
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
CID 87424031
1-[[2-[(cyclopropylamino)methyl]-1,3-thiazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63167181
(3S)-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123242

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (CID 58791980) is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(CN3CCC(N(C)C)C3)cs2)cc1F.
What is the InChIKey of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is WSVAWUVJKHQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4OS/c1-4-5-6-11-27-20-8-7-16(12-19(20)22)23-21-24-17(15-28-21)13-26-10-9-18(14-26)25(2)3/h7-8,12,15,18H,4-6,9-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 406.57 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).