1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

C31H43FN2O3S2 — CID 177054568

About 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 177054568) has the molecular formula C31H43FN2O3S2 and a molecular weight of 574.83 g/mol. Its IUPAC name is 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 177054568
• Molecular Formula: C31H43FN2O3S2
• Molecular Weight: 574.83 g/mol
• Exact Mass: 574.27
• IUPAC Name: 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• SMILES: CC(=O)C1(F)CC1.CCCC(C(=O)C1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SC
• InChI: InChI=1S/C26H36N2O2S2.C5H7FO/c1-6-8-22(26(3,4)31-5)23(29)20-9-7-10-21(20)25(30)27-15-18-11-13-19(14-12-18)24-17(2)28-16-32-24;1-4(7)5(6)2-3-5/h11-14,16,20-22H,6-10,15H2,1-5H3,(H,27,30);2-3H2,1H3
• InChIKey: BNUYVDYMAUGLHB-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.83
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 177054568) is 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is CC(=O)C1(F)CC1.CCCC(C(=O)C1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SC.

What is the InChIKey of 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The InChIKey is BNUYVDYMAUGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S2.C5H7FO/c1-6-8-22(26(3,4)31-5)23(29)20-9-7-10-21(20)25(30)27-15-18-11-13-19(14-12-18)24-17(2)28-16-32-24;1-4(7)5(6)2-3-5/h11-14,16,20-22H,6-10,15H2,1-5H3,(H,27,30);2-3H2,1H3.

What are the key properties of 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 574.83 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-fluorocyclopropyl)ethanone;2-[2-(2-methylsulfanylpropan-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 177054568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).