N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

C18H30N4O2S2 — CID 42097167

IUPACN-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CN(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)cs1
InChIInChI=1S/C18H30N4O2S2/c1-13(2)7-8-22-17(9-19-18(22)26(23,24)14(3)4)11-21(6)10-16-12-25-15(5)20-16/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyHHPDOYXTJJODCS-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.51
Rot. Bonds9

About N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 42097167) has the molecular formula C18H30N4O2S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID42097167
Molecular FormulaC18H30N4O2S2
Molecular Weight398.60 g/mol
Exact Mass398.18
IUPAC NameN-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CN(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)cs1
InChIInChI=1S/C18H30N4O2S2/c1-13(2)7-8-22-17(9-19-18(22)26(23,24)14(3)4)11-21(6)10-16-12-25-15(5)20-16/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyHHPDOYXTJJODCS-UHFFFAOYSA-N
XLogP3.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 65296187
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-methylethanamine
CID 25273955
N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
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N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 86812794
1-N,4,4-trimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pentane-1,3-diamine
CID 62622999
ethyl 1-methyl-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrazole-4-carboxylate
CID 116632028
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106075
1-N,5,5-trimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]hexane-1,3-diamine
CID 113497174
4-methoxy-1-N-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
CID 62476800
3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 42097167) is N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1nc(CN(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCC(C)C)cs1.
What is the InChIKey of N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is HHPDOYXTJJODCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2/c1-13(2)7-8-22-17(9-19-18(22)26(23,24)14(3)4)11-21(6)10-16-12-25-15(5)20-16/h9,12-14H,7-8,10-11H2,1-6H3.
What are the key properties of N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 398.60 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 42097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).