[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium

C20H30F2N4OS — CID 175566217

IUPAC[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N)c1ccc2nc([C@@H](N[S+]([O-])C(C)(C)C)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C20H30F2N4OS/c1-12(23)14-5-6-15-16(11-14)25-18(24-15)17(26-28(27)19(2,3)4)13-7-9-20(21,22)10-8-13/h5-6,11-13,17,26H,7-10,23H2,1-4H3,(H,24,25)/t12-,17+,28?/m1/s1
InChIKeyZEGRLYLXQKAUFP-ZDTSDPLLSA-N
MW412.55 g/mol
LogP4.50
Rot. Bonds5

About [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium

[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175566217) has the molecular formula C20H30F2N4OS and a molecular weight of 412.55 g/mol. Its IUPAC name is [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175566217
Molecular FormulaC20H30F2N4OS
Molecular Weight412.55 g/mol
Exact Mass412.21
IUPAC Name[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N)c1ccc2nc([C@@H](N[S+]([O-])C(C)(C)C)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C20H30F2N4OS/c1-12(23)14-5-6-15-16(11-14)25-18(24-15)17(26-28(27)19(2,3)4)13-7-9-20(21,22)10-8-13/h5-6,11-13,17,26H,7-10,23H2,1-4H3,(H,24,25)/t12-,17+,28?/m1/s1
InChIKeyZEGRLYLXQKAUFP-ZDTSDPLLSA-N
XLogP4.50
TPSA89.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium (CID 175566217) is [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium is C[C@@H](N)c1ccc2nc([C@@H](N[S+]([O-])C(C)(C)C)C3CCC(F)(F)CC3)[nH]c2c1.
What is the InChIKey of [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is ZEGRLYLXQKAUFP-ZDTSDPLLSA-N. The full InChI is InChI=1S/C20H30F2N4OS/c1-12(23)14-5-6-15-16(11-14)25-18(24-15)17(26-28(27)19(2,3)4)13-7-9-20(21,22)10-8-13/h5-6,11-13,17,26H,7-10,23H2,1-4H3,(H,24,25)/t12-,17+,28?/m1/s1.
What are the key properties of [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium?
[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 412.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175566217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).