(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine

C19H31N3O3S2 — CID 26391825

IUPAC(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2cccs2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-15(17-8-7-11-26-17)21(5)13-16-12-20-18(22(16)9-10-25-6)27(23,24)14-19(2,3)4/h7-8,11-12,15H,9-10,13-14H2,1-6H3/t15-/m0/s1
InChIKeyMVLODLDPPBWYIM-HNNXBMFYSA-N
MW413.61 g/mol
LogP3.60
Rot. Bonds9

About (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine

(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine (PubChem CID 26391825) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
PubChem CID26391825
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC Name(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESCOCCn1c(CN(C)[C@@H](C)c2cccs2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-15(17-8-7-11-26-17)21(5)13-16-12-20-18(22(16)9-10-25-6)27(23,24)14-19(2,3)4/h7-8,11-12,15H,9-10,13-14H2,1-6H3/t15-/m0/s1
InChIKeyMVLODLDPPBWYIM-HNNXBMFYSA-N
XLogP3.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 91840951
(1S)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
CID 42528647
(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 28956353
(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
CID 42510011
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 42596519
N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45244584
2-[ethyl-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]amino]ethanol
CID 25274699
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-quinolin-4-ylmethanamine
CID 42596202
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
CID 29149526
N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 26411995

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine (CID 26391825) is (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine is COCCn1c(CN(C)[C@@H](C)c2cccs2)cnc1S(=O)(=O)CC(C)(C)C.
What is the InChIKey of (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine?
The InChIKey is MVLODLDPPBWYIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-15(17-8-7-11-26-17)21(5)13-16-12-20-18(22(16)9-10-25-6)27(23,24)14-19(2,3)4/h7-8,11-12,15H,9-10,13-14H2,1-6H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine?
(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine has a molecular weight of 413.61 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine is sourced from PubChem (CID 26391825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).