N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide

C29H36ClN5O5S — CID 69439420

IUPACN-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide
SMILESCN(CCN1CCS(O)(O)CC1)CC(CC(=O)Nc1ccc(Cl)cc1)NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C29H36ClN5O5S/c1-33(14-15-34-16-18-41(39,40)19-17-34)21-25(20-27(36)31-24-9-7-23(30)8-10-24)32-29(38)22-5-11-26(12-6-22)35-13-3-2-4-28(35)37/h2-13,25,39-40H,14-21H2,1H3,(H,31,36)(H,32,38)
InChIKeyIFDRHBFCITWIBA-UHFFFAOYSA-N
MW602.16 g/mol
LogP3.62
Rot. Bonds11

About N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide

N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide (PubChem CID 69439420) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide
PubChem CID69439420
Molecular FormulaC29H36ClN5O5S
Molecular Weight602.16 g/mol
Exact Mass601.21
IUPAC NameN-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide
SMILESCN(CCN1CCS(O)(O)CC1)CC(CC(=O)Nc1ccc(Cl)cc1)NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C29H36ClN5O5S/c1-33(14-15-34-16-18-41(39,40)19-17-34)21-25(20-27(36)31-24-9-7-23(30)8-10-24)32-29(38)22-5-11-26(12-6-22)35-13-3-2-4-28(35)37/h2-13,25,39-40H,14-21H2,1H3,(H,31,36)(H,32,38)
InChIKeyIFDRHBFCITWIBA-UHFFFAOYSA-N
XLogP3.62
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.16
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide with MolForge

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Related Compounds

N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441451
N-[4-[(5-chloro-2-pyridinyl)amino]-1-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide
CID 69440218
N-[4-(4-chloroanilino)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441450
N-[4-(4-chloroanilino)-4-oxo-1-phenylbutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441854
N-[4-(4-chloroanilino)-1-(2-morpholin-4-ylethoxy)-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69440917
N'-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]butanediamide
CID 69437743
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]benzamide
CID 110601103
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
N-[2-[(4-chlorobenzoyl)amino]cyclopentyl]-4-(2-oxo-1-pyridinyl)benzamide
CID 75027304
1-(4-chlorophenyl)pyridin-2-one
CID 68957992
3-methylsulfanyl-N-[4-(2-oxo-1-pyridinyl)phenyl]propanamide
CID 70346946
4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide
CID 55328563

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide?
The IUPAC name of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide (CID 69439420) is N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide is CN(CCN1CCS(O)(O)CC1)CC(CC(=O)Nc1ccc(Cl)cc1)NC(=O)c1ccc(-n2ccccc2=O)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide?
The InChIKey is IFDRHBFCITWIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-33(14-15-34-16-18-41(39,40)19-17-34)21-25(20-27(36)31-24-9-7-23(30)8-10-24)32-29(38)22-5-11-26(12-6-22)35-13-3-2-4-28(35)37/h2-13,25,39-40H,14-21H2,1H3,(H,31,36)(H,32,38).
What are the key properties of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide?
N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide has a molecular weight of 602.16 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl-methylamino]-4-oxobutan-2-yl]-4-(2-oxo-1-pyridinyl)benzamide is sourced from PubChem (CID 69439420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).