4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide

C22H31FN6O4S2 — CID 54765039

IUPAC4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide
SMILESCOc1cc(F)cc(SC)c1C(=O)NCC1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1
InChIInChI=1S/C22H31FN6O4S2/c1-27-14-19(25-26-27)35(31,32)29-10-8-28(9-11-29)22(6-4-5-7-22)15-24-21(30)20-17(33-2)12-16(23)13-18(20)34-3/h12-14H,4-11,15H2,1-3H3,(H,24,30)
InChIKeyDYFVBQJLNPMMLP-UHFFFAOYSA-N
MW526.66 g/mol
LogP1.73
Rot. Bonds8

About 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide

4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide (PubChem CID 54765039) has the molecular formula C22H31FN6O4S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide
PubChem CID54765039
Molecular FormulaC22H31FN6O4S2
Molecular Weight526.66 g/mol
Exact Mass526.18
IUPAC Name4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide
SMILESCOc1cc(F)cc(SC)c1C(=O)NCC1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1
InChIInChI=1S/C22H31FN6O4S2/c1-27-14-19(25-26-27)35(31,32)29-10-8-28(9-11-29)22(6-4-5-7-22)15-24-21(30)20-17(33-2)12-16(23)13-18(20)34-3/h12-14H,4-11,15H2,1-3H3,(H,24,30)
InChIKeyDYFVBQJLNPMMLP-UHFFFAOYSA-N
XLogP1.73
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
2-fluoro-6-methoxy-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide
CID 91770086
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764091
3-fluoro-4-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17446987
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
2-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5-sulfamoylbenzamide
CID 2561314
3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 165431998
3-fluoro-4-methoxy-N-[(1-morpholin-4-ylcyclobutyl)methyl]benzamide
CID 139028774
1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561933
4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
CID 58561907

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide?
The IUPAC name of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide (CID 54765039) is 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide?
The canonical SMILES for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide is COc1cc(F)cc(SC)c1C(=O)NCC1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1.
What is the InChIKey of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide?
The InChIKey is DYFVBQJLNPMMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O4S2/c1-27-14-19(25-26-27)35(31,32)29-10-8-28(9-11-29)22(6-4-5-7-22)15-24-21(30)20-17(33-2)12-16(23)13-18(20)34-3/h12-14H,4-11,15H2,1-3H3,(H,24,30).
What are the key properties of 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide?
4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-6-methylsulfanyl-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]benzamide is sourced from PubChem (CID 54765039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).