N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

C26H24FN5O2S — CID 52917420

IUPACN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccccc12
InChIInChI=1S/C26H24FN5O2S/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34)
InChIKeyNHVGTRYSERDQBG-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.35
Rot. Bonds4

About N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide

N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 52917420) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID52917420
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC NameN-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccccc12
InChIInChI=1S/C26H24FN5O2S/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34)
InChIKeyNHVGTRYSERDQBG-UHFFFAOYSA-N
XLogP5.35
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-Fluoro-2-oxo-4-(2-(4-(thieno(3,2-c)pyridin-4-yl)piperazin-1-yl)ethyl)-1,2-dihydroquinoline-1-acetamide
CID 9869105
(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
US11685744, Example 56
CID 164709790
2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
CID 11951723
Chk1-IN-2
CID 11951901
Benzothienopyrimidinone deriv., 16a
CID 135927963
Benzothienopyrimidinone deriv., 16b
CID 135927964
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 9895596
N-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10122346
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658223
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
1-[4-[1-[(2,6-Difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53386916

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 52917420) is N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccccc12.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is NHVGTRYSERDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-17-19-6-2-5-9-22(19)35-24(17)25(33)29-18-10-11-23(28-16-18)31-12-14-32(15-13-31)26(34)30-21-8-4-3-7-20(21)27/h2-11,16H,12-15H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 52917420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).