2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine

C24H36F2N4OS — CID 143204235

IUPAC2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
SMILESCN(SN1CCOCC1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCC(F)(F)CC1
InChIInChI=1S/C24H36F2N4OS/c1-23(2,3)22-27-20-16-19(28(4)32-29-12-14-31-15-13-29)7-8-21(20)30(22)17-18-6-5-10-24(25,26)11-9-18/h7-8,16,18H,5-6,9-15,17H2,1-4H3
InChIKeyDARHLFQQXSIUHU-UHFFFAOYSA-N
MW466.64 g/mol
LogP5.88
Rot. Bonds5

About 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine

2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine (PubChem CID 143204235) has the molecular formula C24H36F2N4OS and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
PubChem CID143204235
Molecular FormulaC24H36F2N4OS
Molecular Weight466.64 g/mol
Exact Mass466.26
IUPAC Name2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
SMILESCN(SN1CCOCC1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCC(F)(F)CC1
InChIInChI=1S/C24H36F2N4OS/c1-23(2,3)22-27-20-16-19(28(4)32-29-12-14-31-15-13-29)7-8-21(20)30(22)17-18-6-5-10-24(25,26)11-9-18/h7-8,16,18H,5-6,9-15,17H2,1-4H3
InChIKeyDARHLFQQXSIUHU-UHFFFAOYSA-N
XLogP5.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
CID 143204179
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
CID 143204105
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
CID 162582514
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine (CID 143204235) is 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine is CN(SN1CCOCC1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCC(F)(F)CC1.
What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine?
The InChIKey is DARHLFQQXSIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N4OS/c1-23(2,3)22-27-20-16-19(28(4)32-29-12-14-31-15-13-29)7-8-21(20)30(22)17-18-6-5-10-24(25,26)11-9-18/h7-8,16,18H,5-6,9-15,17H2,1-4H3.
What are the key properties of 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine?
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine has a molecular weight of 466.64 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine is sourced from PubChem (CID 143204235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).