N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one

C26H34FN5O2S — CID 176933504

IUPACN-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one
SMILESCC(C)c1ccc(F)c2sc(C(=O)N(C)C3CC3)cc12.O=C(CCn1ccnn1)N1CCCCC1
InChIInChI=1S/C16H18FNOS.C10H16N4O/c1-9(2)11-6-7-13(17)15-12(11)8-14(20-15)16(19)18(3)10-4-5-10;15-10(13-6-2-1-3-7-13)4-8-14-9-5-11-12-14/h6-10H,4-5H2,1-3H3;5,9H,1-4,6-8H2
InChIKeyLOCMMEZYRZLWOI-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.08
Rot. Bonds6

About N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one

N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one (PubChem CID 176933504) has the molecular formula C26H34FN5O2S and a molecular weight of 499.66 g/mol. Its IUPAC name is N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound NameN-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one
PubChem CID176933504
Molecular FormulaC26H34FN5O2S
Molecular Weight499.66 g/mol
Exact Mass499.24
IUPAC NameN-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one
SMILESCC(C)c1ccc(F)c2sc(C(=O)N(C)C3CC3)cc12.O=C(CCn1ccnn1)N1CCCCC1
InChIInChI=1S/C16H18FNOS.C10H16N4O/c1-9(2)11-6-7-13(17)15-12(11)8-14(20-15)16(19)18(3)10-4-5-10;15-10(13-6-2-1-3-7-13)4-8-14-9-5-11-12-14/h6-10H,4-5H2,1-3H3;5,9H,1-4,6-8H2
InChIKeyLOCMMEZYRZLWOI-UHFFFAOYSA-N
XLogP5.08
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-fluoro-N-methyl-7-propan-2-yl-1-benzofuran-2-carboxamide;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176933698
N-cyclopropyl-4-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]phenyl]-7-fluoro-N-methyl-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1-benzothiophene-2-carboxamide
CID 176932274
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
N-cyclopropyl-6-[(3S)-1-[3-(1,2-dihydrotriazol-3-yl)propanoyl]piperidin-3-yl]-4-ethyl-7-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 176933016
N-cyclopropyl-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 176933073
1-(4-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43556263
1-(3-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one;hydrochloride
CID 119377867
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 95777862
N-cyclopropyl-7-ethyl-4-fluoro-N-methyl-5-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 176931722
3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide
CID 177172037
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one?
The IUPAC name of N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one (CID 176933504) is N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one is CC(C)c1ccc(F)c2sc(C(=O)N(C)C3CC3)cc12.O=C(CCn1ccnn1)N1CCCCC1.
What is the InChIKey of N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one?
The InChIKey is LOCMMEZYRZLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS.C10H16N4O/c1-9(2)11-6-7-13(17)15-12(11)8-14(20-15)16(19)18(3)10-4-5-10;15-10(13-6-2-1-3-7-13)4-8-14-9-5-11-12-14/h6-10H,4-5H2,1-3H3;5,9H,1-4,6-8H2.
What are the key properties of N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one?
N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one has a molecular weight of 499.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-fluoro-N-methyl-4-propan-2-yl-1-benzothiophene-2-carboxamide;1-piperidin-1-yl-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 176933504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).