N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide

C30H36F2N4O3S — CID 52943069

IUPACN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
SMILESCc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1
InChIInChI=1S/C30H36F2N4O3S/c1-19-33-28-8-5-23(32)16-29(28)36(19)26-17-24-6-7-25(18-26)35(24)12-9-27(21-3-2-4-22(31)15-21)34-30(37)20-10-13-40(38,39)14-11-20/h2-5,8,15-16,20,24-27H,6-7,9-14,17-18H2,1H3,(H,34,37)/t24-,25+,26?,27-/m0/s1
InChIKeyMKBMJDPTELZANI-UEEAVMEZSA-N
MW570.71 g/mol
LogP4.86
Rot. Bonds7

About N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide

N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 52943069) has the molecular formula C30H36F2N4O3S and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
PubChem CID52943069
Molecular FormulaC30H36F2N4O3S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
SMILESCc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1
InChIInChI=1S/C30H36F2N4O3S/c1-19-33-28-8-5-23(32)16-29(28)36(19)26-17-24-6-7-25(18-26)35(24)12-9-27(21-3-2-4-22(31)15-21)34-30(37)20-10-13-40(38,39)14-11-20/h2-5,8,15-16,20,24-27H,6-7,9-14,17-18H2,1H3,(H,34,37)/t24-,25+,26?,27-/m0/s1
InChIKeyMKBMJDPTELZANI-UEEAVMEZSA-N
XLogP4.86
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide (CID 52943069) is N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide is Cc1nc2ccc(F)cc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is MKBMJDPTELZANI-UEEAVMEZSA-N. The full InChI is InChI=1S/C30H36F2N4O3S/c1-19-33-28-8-5-23(32)16-29(28)36(19)26-17-24-6-7-25(18-26)35(24)12-9-27(21-3-2-4-22(31)15-21)34-30(37)20-10-13-40(38,39)14-11-20/h2-5,8,15-16,20,24-27H,6-7,9-14,17-18H2,1H3,(H,34,37)/t24-,25+,26?,27-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide?
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 570.71 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 52943069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).