N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide

C29H35N5O5S2 — CID 20624298

IUPACN-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)NS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C29H35N5O5S2/c1-33-14-16-34(17-15-33)41(37,38)32-29(36)27(12-18-40-2)31-28(35)25-11-10-22(21-39-24-9-6-13-30-20-24)19-26(25)23-7-4-3-5-8-23/h3-11,13,19-20,27H,12,14-18,21H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyDEIXCFACNKKBCH-UHFFFAOYSA-N
MW597.76 g/mol
LogP2.79
Rot. Bonds12

About N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide

N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide (PubChem CID 20624298) has the molecular formula C29H35N5O5S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
PubChem CID20624298
Molecular FormulaC29H35N5O5S2
Molecular Weight597.76 g/mol
Exact Mass597.21
IUPAC NameN-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)NS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C29H35N5O5S2/c1-33-14-16-34(17-15-33)41(37,38)32-29(36)27(12-18-40-2)31-28(35)25-11-10-22(21-39-24-9-6-13-30-20-24)19-26(25)23-7-4-3-5-8-23/h3-11,13,19-20,27H,12,14-18,21H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyDEIXCFACNKKBCH-UHFFFAOYSA-N
XLogP2.79
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 59926965
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 20623816
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
CID 163944992
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide?
The IUPAC name of N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide (CID 20624298) is N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide.
What is the SMILES notation for N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide?
The canonical SMILES for N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide is CSCCC(NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)NS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide?
The InChIKey is DEIXCFACNKKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S2/c1-33-14-16-34(17-15-33)41(37,38)32-29(36)27(12-18-40-2)31-28(35)25-11-10-22(21-39-24-9-6-13-30-20-24)19-26(25)23-7-4-3-5-8-23/h3-11,13,19-20,27H,12,14-18,21H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide?
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide has a molecular weight of 597.76 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide is sourced from PubChem (CID 20624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).