3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide

C23H25ClN4O5S — CID 135749920

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H25ClN4O5S/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-14(4-6-15)13-28-7-9-34(32,33)10-8-28/h3-6,11-12,29-30H,2,7-10,13H2,1H3,(H,25,31)(H,26,27)
InChIKeyTYBUCKMEAMKGDB-UHFFFAOYSA-N
MW505.00 g/mol
LogP2.79
Rot. Bonds6

About 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide (PubChem CID 135749920) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide
PubChem CID135749920
Molecular FormulaC23H25ClN4O5S
Molecular Weight505.00 g/mol
Exact Mass504.12
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C23H25ClN4O5S/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-14(4-6-15)13-28-7-9-34(32,33)10-8-28/h3-6,11-12,29-30H,2,7-10,13H2,1H3,(H,25,31)(H,26,27)
InChIKeyTYBUCKMEAMKGDB-UHFFFAOYSA-N
XLogP2.79
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
3-(5-chloro-2-hydroxy-4-nitrosophenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 142960204
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
2,3-dihydroxybutanedioic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135910288
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749946
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 175314254
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 59822356
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide (CID 135749920) is 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide?
The InChIKey is TYBUCKMEAMKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c1-2-25-23(31)22-20(21(26-27-22)16-11-17(24)19(30)12-18(16)29)15-5-3-14(4-6-15)13-28-7-9-34(32,33)10-8-28/h3-6,11-12,29-30H,2,7-10,13H2,1H3,(H,25,31)(H,26,27).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide has a molecular weight of 505.00 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-ethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).