tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

C24H30FN5O4S — CID 18792728

IUPACtert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C24H30FN5O4S/c1-15-19(26-7-6-21(15)33-5)14-35(32)22-27-17-12-16(25)20(13-18(17)28-22)29-8-10-30(11-9-29)23(31)34-24(2,3)4/h6-7,12-13H,8-11,14H2,1-5H3,(H,27,28)
InChIKeyXBXFKKLUISFYQM-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 18792728) has the molecular formula C24H30FN5O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
PubChem CID18792728
Molecular FormulaC24H30FN5O4S
Molecular Weight503.60 g/mol
Exact Mass503.20
IUPAC Nametert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCOc1ccnc(CS(=O)c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3[nH]2)c1C
InChIInChI=1S/C24H30FN5O4S/c1-15-19(26-7-6-21(15)33-5)14-35(32)22-27-17-12-16(25)20(13-18(17)28-22)29-8-10-30(11-9-29)23(31)34-24(2,3)4/h6-7,12-13H,8-11,14H2,1-5H3,(H,27,28)
InChIKeyXBXFKKLUISFYQM-UHFFFAOYSA-N
XLogP3.78
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide
CID 56680196
2-[(5,6-dideuterio-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole;2-[[5,6-dideuterio-4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole;2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole;2-[[4-methoxy-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole;2-[[3-methyl-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-1H-benzimidazole;6-(2,3,4,5-tetradeuteriopyrrol-1-yl)-2-[[4-(trideuteriomethoxy)-3-(trideuteriomethyl)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 158399313
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (CID 18792728) is tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is COc1ccnc(CS(=O)c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3[nH]2)c1C.
What is the InChIKey of tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The InChIKey is XBXFKKLUISFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4S/c1-15-19(26-7-6-21(15)33-5)14-35(32)22-27-17-12-16(25)20(13-18(17)28-22)29-8-10-30(11-9-29)23(31)34-24(2,3)4/h6-7,12-13H,8-11,14H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 18792728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).