N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C25H28FN5O3S — CID 30137835

IUPACN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C25H28FN5O3S/c1-30-11-10-27-25(30)35-17-23(32)29-21-8-4-19(5-9-21)24(33)28-16-22(31-12-14-34-15-13-31)18-2-6-20(26)7-3-18/h2-11,22H,12-17H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyLSCHPVHTZGNKOB-QFIPXVFZSA-N
MW497.60 g/mol
LogP3.09
Rot. Bonds9

About N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 30137835) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID30137835
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C25H28FN5O3S/c1-30-11-10-27-25(30)35-17-23(32)29-21-8-4-19(5-9-21)24(33)28-16-22(31-12-14-34-15-13-31)18-2-6-20(26)7-3-18/h2-11,22H,12-17H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyLSCHPVHTZGNKOB-QFIPXVFZSA-N
XLogP3.09
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzamide
CID 43003559
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]quinoline-6-carboxamide
CID 4249333
4-methyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834547
4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 27810065
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24617939
2-chloro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]pyridine-3-carboxamide
CID 2313697
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(phenylcarbamoylamino)benzamide
CID 95343423

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 30137835) is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is LSCHPVHTZGNKOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-30-11-10-27-25(30)35-17-23(32)29-21-8-4-19(5-9-21)24(33)28-16-22(31-12-14-34-15-13-31)18-2-6-20(26)7-3-18/h2-11,22H,12-17H2,1H3,(H,28,33)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 497.60 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 30137835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).