N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

C20H31N3O3S2 — CID 42596519

IUPACN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCOCCn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C20H31N3O3S2/c1-22(16-18-8-7-13-27-18)15-17-14-21-20(23(17)11-12-26-2)28(24,25)19-9-5-3-4-6-10-19/h7-8,13-14,19H,3-6,9-12,15-16H2,1-2H3
InChIKeyYFEUJXKRJNMTSQ-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.72
Rot. Bonds9

About N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine

N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (PubChem CID 42596519) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
PubChem CID42596519
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC NameN-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
SMILESCOCCn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)C1CCCCCC1
InChIInChI=1S/C20H31N3O3S2/c1-22(16-18-8-7-13-27-18)15-17-14-21-20(23(17)11-12-26-2)28(24,25)19-9-5-3-4-6-10-19/h7-8,13-14,19H,3-6,9-12,15-16H2,1-2H3
InChIKeyYFEUJXKRJNMTSQ-UHFFFAOYSA-N
XLogP3.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 45230790
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 42290723
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 26391825
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 45184473
N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-(oxan-2-yl)ethanamine
CID 45185255
(1R)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390716
N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
CID 45210028
N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 25286342

Frequently Asked Questions

What is the IUPAC name of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine (CID 42596519) is N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is COCCn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)C1CCCCCC1.
What is the InChIKey of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
The InChIKey is YFEUJXKRJNMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-22(16-18-8-7-13-27-18)15-17-14-21-20(23(17)11-12-26-2)28(24,25)19-9-5-3-4-6-10-19/h7-8,13-14,19H,3-6,9-12,15-16H2,1-2H3.
What are the key properties of N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine?
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine has a molecular weight of 425.62 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 42596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).