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

C23H24ClN5O3S — CID 169121936

IUPAC3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESO=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(Cl)cc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H24ClN5O3S/c24-19-12-15(14-29-7-9-33(31,32)10-8-29)11-18(13-19)23(30)25-20-5-3-17(4-6-20)22-26-21(27-28-22)16-1-2-16/h3-6,11-13,16H,1-2,7-10,14H2,(H,25,30)(H,26,27,28)
InChIKeyWYDWOYKSECMGQS-UHFFFAOYSA-N
MW486.00 g/mol
LogP3.49
Rot. Bonds6

About 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

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 (PubChem CID 169121936) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
PubChem CID169121936
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESO=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(Cl)cc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H24ClN5O3S/c24-19-12-15(14-29-7-9-33(31,32)10-8-29)11-18(13-19)23(30)25-20-5-3-17(4-6-20)22-26-21(27-28-22)16-1-2-16/h3-6,11-13,16H,1-2,7-10,14H2,(H,25,30)(H,26,27,28)
InChIKeyWYDWOYKSECMGQS-UHFFFAOYSA-N
XLogP3.49
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167749307
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 56518554
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide
CID 154853159
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121959
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
CID 166182463
4-chloro-N-[6-(5-cyclopropyl-1H-pyrazol-3-yl)-3-pyridinyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(Cl)cc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is WYDWOYKSECMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c24-19-12-15(14-29-7-9-33(31,32)10-8-29)11-18(13-19)23(30)25-20-5-3-17(4-6-20)22-26-21(27-28-22)16-1-2-16/h3-6,11-13,16H,1-2,7-10,14H2,(H,25,30)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 486.00 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169121936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).