N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

C18H22F2N3OS+ — CID 9430691

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1
InChIInChI=1S/C18H21F2N3OS/c1-11-5-12(2)8-23(7-11)9-17(24)22-18-21-16(10-25-18)13-3-4-14(19)15(20)6-13/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,22,24)/p+1/t11-,12+
InChIKeyNZNFCXGFOUBWTH-TXEJJXNPSA-O
MW366.46 g/mol
LogP2.59
Rot. Bonds4

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (PubChem CID 9430691) has the molecular formula C18H22F2N3OS+ and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
PubChem CID9430691
Molecular FormulaC18H22F2N3OS+
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1
InChIInChI=1S/C18H21F2N3OS/c1-11-5-12(2)8-23(7-11)9-17(24)22-18-21-16(10-25-18)13-3-4-14(19)15(20)6-13/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,22,24)/p+1/t11-,12+
InChIKeyNZNFCXGFOUBWTH-TXEJJXNPSA-O
XLogP2.59
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 8011216
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CID 8801298
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CID 9046754
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CID 27765001
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CID 16910410
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide (CID 9430691) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is C[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is NZNFCXGFOUBWTH-TXEJJXNPSA-O. The full InChI is InChI=1S/C18H21F2N3OS/c1-11-5-12(2)8-23(7-11)9-17(24)22-18-21-16(10-25-18)13-3-4-14(19)15(20)6-13/h3-4,6,10-12H,5,7-9H2,1-2H3,(H,21,22,24)/p+1/t11-,12+.
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 366.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9430691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).