N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide

C30H36FN5O3S — CID 25205440

IUPACN-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N(C[C@H](C)N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H36FN5O3S/c1-22(35-17-15-27(16-18-35)34-29(37)19-23-7-11-26(31)12-8-23)20-36(28-13-9-25(10-14-28)30(32)33)40(38,39)21-24-5-3-2-4-6-24/h2-14,22,27H,15-21H2,1H3,(H3,32,33)(H,34,37)/t22-/m0/s1
InChIKeyHKWPNOVVWRMDQP-QFIPXVFZSA-N
MW565.72 g/mol
LogP3.66
Rot. Bonds11

About N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide

N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 25205440) has the molecular formula C30H36FN5O3S and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
PubChem CID25205440
Molecular FormulaC30H36FN5O3S
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC NameN-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(N(C[C@H](C)N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H36FN5O3S/c1-22(35-17-15-27(16-18-35)34-29(37)19-23-7-11-26(31)12-8-23)20-36(28-13-9-25(10-14-28)30(32)33)40(38,39)21-24-5-3-2-4-6-24/h2-14,22,27H,15-21H2,1H3,(H3,32,33)(H,34,37)/t22-/m0/s1
InChIKeyHKWPNOVVWRMDQP-QFIPXVFZSA-N
XLogP3.66
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[1-[(2R)-1-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-fluoroanilino]propan-2-yl]piperidin-4-yl]acetamide
CID 89206677
N-(1-aminopiperidin-4-yl)-2-(4-fluorophenyl)acetamide
CID 143745573
2-[4-(3-phenylpropanoylamino)piperidin-1-yl]propanamide
CID 56813373
N-[1-[(2R)-1-(N-benzylsulfanylanilino)propan-2-yl]piperidin-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 89206644
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 63626827
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-methylbutanamide
CID 110820768
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
N-[(4-fluorophenyl)methyl]-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzamide
CID 46037582
2-(4-fluorophenyl)-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559494
4-[(2-phenylacetyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
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N-cyclopropyl-2-phenylacetamide
CID 5175687

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide (CID 25205440) is N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide is [H]/N=C(\N)c1ccc(N(C[C@H](C)N2CCC(NC(=O)Cc3ccc(F)cc3)CC2)S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HKWPNOVVWRMDQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36FN5O3S/c1-22(35-17-15-27(16-18-35)34-29(37)19-23-7-11-26(31)12-8-23)20-36(28-13-9-25(10-14-28)30(32)33)40(38,39)21-24-5-3-2-4-6-24/h2-14,22,27H,15-21H2,1H3,(H3,32,33)(H,34,37)/t22-/m0/s1.
What are the key properties of N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide?
N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 565.72 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).