2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine

C29H40N4O2S — CID 143203870

IUPAC2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)28-30-26-19-24(7-10-27(26)33(28)21-23-11-15-34-16-12-23)31(4)36-25-8-5-22(6-9-25)20-32-13-17-35-18-14-32/h5-10,19,23H,11-18,20-21H2,1-4H3
InChIKeyDQKQWMOUECMXLG-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.74
Rot. Bonds7

About 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine

2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine (PubChem CID 143203870) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
PubChem CID143203870
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Name2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
SMILESCN(Sc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)28-30-26-19-24(7-10-27(26)33(28)21-23-11-15-34-16-12-23)31(4)36-25-8-5-22(6-9-25)20-32-13-17-35-18-14-32/h5-10,19,23H,11-18,20-21H2,1-4H3
InChIKeyDQKQWMOUECMXLG-UHFFFAOYSA-N
XLogP5.74
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
CID 143204105
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylaniline
CID 143561900

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine (CID 143203870) is 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine is CN(Sc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
The InChIKey is DQKQWMOUECMXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2S/c1-29(2,3)28-30-26-19-24(7-10-27(26)33(28)21-23-11-15-34-16-12-23)31(4)36-25-8-5-22(6-9-25)20-32-13-17-35-18-14-32/h5-10,19,23H,11-18,20-21H2,1-4H3.
What are the key properties of 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine?
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine has a molecular weight of 508.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 143203870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).