N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide

C25H30FN5O3S — CID 159029484

IUPACN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cncs1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H30FN5O3S/c1-3-16-7-4-5-10-31(16)22(33)12-19(29-25(34)21-13-27-14-35-21)20(32)11-15(2)24-28-18-9-6-8-17(26)23(18)30-24/h6,8-9,13-16,19H,3-5,7,10-12H2,1-2H3,(H,28,30)(H,29,34)/t15-,16+,19+/m1/s1
InChIKeyPPEPAMIXRWWCFR-GJYPPUQNSA-N
MW499.61 g/mol
LogP4.20
Rot. Bonds9

About N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide

N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 159029484) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID159029484
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC NameN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cncs1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H30FN5O3S/c1-3-16-7-4-5-10-31(16)22(33)12-19(29-25(34)21-13-27-14-35-21)20(32)11-15(2)24-28-18-9-6-8-17(26)23(18)30-24/h6,8-9,13-16,19H,3-5,7,10-12H2,1-2H3,(H,28,30)(H,29,34)/t15-,16+,19+/m1/s1
InChIKeyPPEPAMIXRWWCFR-GJYPPUQNSA-N
XLogP4.20
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280251
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-1-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221665
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221752
US12331044, Example 6
CID 155925141
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3,3-difluoroindol-2-one
CID 89726634
2-acetamido-N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 44530703
2-acetamido-N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 44530705
2-acetamido-N-[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
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N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide
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N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide (CID 159029484) is N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cncs1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is PPEPAMIXRWWCFR-GJYPPUQNSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-3-16-7-4-5-10-31(16)22(33)12-19(29-25(34)21-13-27-14-35-21)20(32)11-15(2)24-28-18-9-6-8-17(26)23(18)30-24/h6,8-9,13-16,19H,3-5,7,10-12H2,1-2H3,(H,28,30)(H,29,34)/t15-,16+,19+/m1/s1.
What are the key properties of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide?
N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159029484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).