N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

C19H29N3O3S2 — CID 45230790

IUPACN-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCC(C)Cn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C19H29N3O3S2/c1-15(2)11-22-16(12-21(3)13-18-7-5-9-26-18)10-20-19(22)27(23,24)14-17-6-4-8-25-17/h5,7,9-10,15,17H,4,6,8,11-14H2,1-3H3
InChIKeyZOTXQSBWHJXDKG-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.19
Rot. Bonds9

About N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 45230790) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID45230790
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC NameN-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCC(C)Cn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C19H29N3O3S2/c1-15(2)11-22-16(12-21(3)13-18-7-5-9-26-18)10-20-19(22)27(23,24)14-17-6-4-8-25-17/h5,7,9-10,15,17H,4,6,8,11-14H2,1-3H3
InChIKeyZOTXQSBWHJXDKG-UHFFFAOYSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 26413119
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
CID 25285935
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]cyclohexanamine
CID 45247263
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 45189774
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
4-methoxy-1-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]piperidine
CID 45244329
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98290692
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 42596519
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (CID 45230790) is N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is CC(C)Cn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)CC1CCCO1.
What is the InChIKey of N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is ZOTXQSBWHJXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-15(2)11-22-16(12-21(3)13-18-7-5-9-26-18)10-20-19(22)27(23,24)14-17-6-4-8-25-17/h5,7,9-10,15,17H,4,6,8,11-14H2,1-3H3.
What are the key properties of N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 411.59 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 45230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).