N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide

C18H25N3OS — CID 166423690

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCc1ccnn1C)Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/C18H25N3OS/c1-6-17(22)21(12-10-14-9-11-19-20(14)5)13-15-7-8-16(23-15)18(2,3)4/h6-9,11H,1,10,12-13H2,2-5H3
InChIKeyGUNDWLJQQYLKMF-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.54
Rot. Bonds6

About N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide

N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide (PubChem CID 166423690) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
PubChem CID166423690
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCc1ccnn1C)Cc1ccc(C(C)(C)C)s1
InChIInChI=1S/C18H25N3OS/c1-6-17(22)21(12-10-14-9-11-19-20(14)5)13-15-7-8-16(23-15)18(2,3)4/h6-9,11H,1,10,12-13H2,2-5H3
InChIKeyGUNDWLJQQYLKMF-UHFFFAOYSA-N
XLogP3.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]-N-[[2-(methoxymethyl)pyrazol-3-yl]methyl]prop-2-enamide
CID 166423951
5-amino-4,4,5-trimethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103023752
N-(2,4-difluoro-5-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 166419882
2-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004737
4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
CID 103023911
N-[(2-chlorothiophen-3-yl)methyl]-N-[2-(1,3-oxazol-2-yl)ethyl]prop-2-enamide
CID 166431556
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
2-methyl-2-[methyl-[3-(2-methylpyrazol-3-yl)propanoyl]amino]propanoic acid
CID 120518879
5-[3-(bromomethyl)-3-methylpent-4-enyl]-1-methylpyrazole
CID 103018712
N-(2,2-dimethylpropyl)-N-[(1-methylindazol-6-yl)methyl]prop-2-enamide
CID 154880689
1-(2,5-dichlorothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 107967875
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propanamide
CID 103006889

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide (CID 166423690) is N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide is C=CC(=O)N(CCc1ccnn1C)Cc1ccc(C(C)(C)C)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is GUNDWLJQQYLKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-6-17(22)21(12-10-14-9-11-19-20(14)5)13-15-7-8-16(23-15)18(2,3)4/h6-9,11H,1,10,12-13H2,2-5H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide?
N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 331.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 166423690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).