3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide

C18H27N3OS — CID 71995119

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ncc(C=CC(=O)NCC2CCN(C3CC3)C2)s1
InChIInChI=1S/C18H27N3OS/c1-18(2,3)17-20-11-15(23-17)6-7-16(22)19-10-13-8-9-21(12-13)14-4-5-14/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,19,22)
InChIKeyUFXKICQJXXQLDU-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.05
Rot. Bonds5

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide (PubChem CID 71995119) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide
PubChem CID71995119
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ncc(C=CC(=O)NCC2CCN(C3CC3)C2)s1
InChIInChI=1S/C18H27N3OS/c1-18(2,3)17-20-11-15(23-17)6-7-16(22)19-10-13-8-9-21(12-13)14-4-5-14/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,19,22)
InChIKeyUFXKICQJXXQLDU-UHFFFAOYSA-N
XLogP3.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide (CID 71995119) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide is CC(C)(C)c1ncc(C=CC(=O)NCC2CCN(C3CC3)C2)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide?
The InChIKey is UFXKICQJXXQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-18(2,3)17-20-11-15(23-17)6-7-16(22)19-10-13-8-9-21(12-13)14-4-5-14/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,19,22).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide has a molecular weight of 333.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71995119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).