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

C26H32FN5O3S — CID 159102323

IUPACN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C26H32FN5O3S/c1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t15-,17+,20+/m1/s1
InChIKeyRWEAKCYOLJNXQO-SYNHAJSKSA-N
MW513.64 g/mol
LogP4.51
Rot. Bonds9

About N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-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]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 159102323) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 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]-2-methyl-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]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID159102323
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC NameN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C26H32FN5O3S/c1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t15-,17+,20+/m1/s1
InChIKeyRWEAKCYOLJNXQO-SYNHAJSKSA-N
XLogP4.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
US12331044, Example 6
CID 155925141
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
CID 44530707
N-[1-(4-carbamoyl-2-phenyl-1H-imidazol-5-yl)-7-oxononyl]-1,3-thiazole-5-carboxamide
CID 162646379
N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
CID 162660603
N-[1-[4-(methylcarbamoyl)-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
CID 162664608
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 90149248
N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-8-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 90149517
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
CID 89726266

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]-2-methyl-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]-2-methyl-1,3-thiazole-5-carboxamide (CID 159102323) is N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-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]-2-methyl-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]-2-methyl-1,3-thiazole-5-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c1cnc(C)s1)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]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is RWEAKCYOLJNXQO-SYNHAJSKSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-4-17-8-5-6-11-32(17)23(34)13-20(30-26(35)22-14-28-16(3)36-22)21(33)12-15(2)25-29-19-10-7-9-18(27)24(19)31-25/h7,9-10,14-15,17,20H,4-6,8,11-13H2,1-3H3,(H,29,31)(H,30,35)/t15-,17+,20+/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]-2-methyl-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]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.51, 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]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159102323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).