[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone

C24H35N3O2S — CID 42858001

IUPAC[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc(CN(CCC(C)C)Cc3ccc(C)s3)o2)CC1
InChIInChI=1S/C24H35N3O2S/c1-5-11-25-13-15-27(16-14-25)24(28)23-9-7-21(29-23)17-26(12-10-19(2)3)18-22-8-6-20(4)30-22/h5-9,19H,1,10-18H2,2-4H3
InChIKeyRAGQJWKRSIECNN-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.64
Rot. Bonds10

About [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone

[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 42858001) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID42858001
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc(CN(CCC(C)C)Cc3ccc(C)s3)o2)CC1
InChIInChI=1S/C24H35N3O2S/c1-5-11-25-13-15-27(16-14-25)24(28)23-9-7-21(29-23)17-26(12-10-19(2)3)18-22-8-6-20(4)30-22/h5-9,19H,1,10-18H2,2-4H3
InChIKeyRAGQJWKRSIECNN-UHFFFAOYSA-N
XLogP4.64
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42851033
5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 46043675
methyl 5-[[(5-methylthiophen-2-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]furan-2-carboxylate
CID 46014958
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749746
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749755
(4-ethylpiperazin-1-yl)-[5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]methanone
CID 42750794
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3898909
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749744
[5-(diethylaminomethyl)furan-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104937
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679

Frequently Asked Questions

What is the IUPAC name of [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone (CID 42858001) is [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2ccc(CN(CCC(C)C)Cc3ccc(C)s3)o2)CC1.
What is the InChIKey of [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is RAGQJWKRSIECNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-5-11-25-13-15-27(16-14-25)24(28)23-9-7-21(29-23)17-26(12-10-19(2)3)18-22-8-6-20(4)30-22/h5-9,19H,1,10-18H2,2-4H3.
What are the key properties of [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone?
[5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 429.63 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 42858001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).