1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one

C21H25NOS — CID 174007762

IUPAC1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one
SMILESC=C(CC(=O)C1CC[C@@H](C)C1)Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C21H25NOS/c1-14-4-7-19(11-14)20(23)12-15(2)10-17-5-8-18(9-6-17)21-16(3)22-13-24-21/h5-6,8-9,13-14,19H,2,4,7,10-12H2,1,3H3/t14-,19?/m1/s1
InChIKeyKMNHHFRQGIYAIS-MJTSIZKDSA-N
MW339.50 g/mol
LogP5.61
Rot. Bonds6

About 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one

1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one (PubChem CID 174007762) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one
PubChem CID174007762
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one
SMILESC=C(CC(=O)C1CC[C@@H](C)C1)Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C21H25NOS/c1-14-4-7-19(11-14)20(23)12-15(2)10-17-5-8-18(9-6-17)21-16(3)22-13-24-21/h5-6,8-9,13-14,19H,2,4,7,10-12H2,1,3H3/t14-,19?/m1/s1
InChIKeyKMNHHFRQGIYAIS-MJTSIZKDSA-N
XLogP5.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one?
The IUPAC name of 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one (CID 174007762) is 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one.
What is the SMILES notation for 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one?
The canonical SMILES for 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one is C=C(CC(=O)C1CC[C@@H](C)C1)Cc1ccc(-c2scnc2C)cc1.
What is the InChIKey of 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one?
The InChIKey is KMNHHFRQGIYAIS-MJTSIZKDSA-N. The full InChI is InChI=1S/C21H25NOS/c1-14-4-7-19(11-14)20(23)12-15(2)10-17-5-8-18(9-6-17)21-16(3)22-13-24-21/h5-6,8-9,13-14,19H,2,4,7,10-12H2,1,3H3/t14-,19?/m1/s1.
What are the key properties of 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one?
1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one has a molecular weight of 339.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one is sourced from PubChem (CID 174007762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).