3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide

C20H26N4O3S — CID 55629056

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC1CCCN(Cc2csc(NC(=O)CCNC(=O)/C=C/c3ccco3)n2)C1
InChIInChI=1S/C20H26N4O3S/c1-15-4-2-10-24(12-15)13-16-14-28-20(22-16)23-19(26)8-9-21-18(25)7-6-17-5-3-11-27-17/h3,5-7,11,14-15H,2,4,8-10,12-13H2,1H3,(H,21,25)(H,22,23,26)/b7-6+
InChIKeyYVIQPFLTSDNEAS-VOTSOKGWSA-N
MW402.52 g/mol
LogP3.13
Rot. Bonds8

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 55629056) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID55629056
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCC1CCCN(Cc2csc(NC(=O)CCNC(=O)/C=C/c3ccco3)n2)C1
InChIInChI=1S/C20H26N4O3S/c1-15-4-2-10-24(12-15)13-16-14-28-20(22-16)23-19(26)8-9-21-18(25)7-6-17-5-3-11-27-17/h3,5-7,11,14-15H,2,4,8-10,12-13H2,1H3,(H,21,25)(H,22,23,26)/b7-6+
InChIKeyYVIQPFLTSDNEAS-VOTSOKGWSA-N
XLogP3.13
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 51072840
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
7-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]heptanamide;dihydrochloride
CID 119831153
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-pyrazol-1-ylbutanamide
CID 94810560
N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 30190106
3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 120612022
2-(2-methylphenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46680251
2-(2,6-dichlorophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46679995
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24586612
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55490000
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylfuran-2-carboxamide
CID 46539421
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 55629056) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide is CC1CCCN(Cc2csc(NC(=O)CCNC(=O)/C=C/c3ccco3)n2)C1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is YVIQPFLTSDNEAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-4-2-10-24(12-15)13-16-14-28-20(22-16)23-19(26)8-9-21-18(25)7-6-17-5-3-11-27-17/h3,5-7,11,14-15H,2,4,8-10,12-13H2,1H3,(H,21,25)(H,22,23,26)/b7-6+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55629056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).