N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C21H23F2N3O3S — CID 78833868

IUPACN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2nc3ccccc3n2C(F)F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23F2N3O3S/c1-29-17-8-6-15(7-9-17)12-25(16-10-11-30(27,28)14-16)13-20-24-18-4-2-3-5-19(18)26(20)21(22)23/h2-9,16,21H,10-14H2,1H3
InChIKeySXWSTEWWCCLCLF-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.63
Rot. Bonds7

About N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 78833868) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID78833868
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2nc3ccccc3n2C(F)F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23F2N3O3S/c1-29-17-8-6-15(7-9-17)12-25(16-10-11-30(27,28)14-16)13-20-24-18-4-2-3-5-19(18)26(20)21(22)23/h2-9,16,21H,10-14H2,1H3
InChIKeySXWSTEWWCCLCLF-UHFFFAOYSA-N
XLogP3.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 131929446
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate
CID 94618093
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55831225

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 78833868) is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN(Cc2nc3ccccc3n2C(F)F)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is SXWSTEWWCCLCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c1-29-17-8-6-15(7-9-17)12-25(16-10-11-30(27,28)14-16)13-20-24-18-4-2-3-5-19(18)26(20)21(22)23/h2-9,16,21H,10-14H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 435.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 78833868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).