(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

C18H28N4O3S2 — CID 42519769

IUPAC(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2nc(C)cs2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C18H28N4O3S2/c1-13-11-26-17(20-13)14(2)21(3)10-16-9-19-18(22(16)7-8-25-4)27(23,24)12-15-5-6-15/h9,11,14-15H,5-8,10,12H2,1-4H3/t14-/m1/s1
InChIKeyYGGRAXJGIQYMIE-CQSZACIVSA-N
MW412.58 g/mol
LogP2.67
Rot. Bonds10

About (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 42519769) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID42519769
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2nc(C)cs2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C18H28N4O3S2/c1-13-11-26-17(20-13)14(2)21(3)10-16-9-19-18(22(16)7-8-25-4)27(23,24)12-15-5-6-15/h9,11,14-15H,5-8,10,12H2,1-4H3/t14-/m1/s1
InChIKeyYGGRAXJGIQYMIE-CQSZACIVSA-N
XLogP2.67
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine (CID 42519769) is (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine is COCCn1c(CN(C)[C@H](C)c2nc(C)cs2)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is YGGRAXJGIQYMIE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-13-11-26-17(20-13)14(2)21(3)10-16-9-19-18(22(16)7-8-25-4)27(23,24)12-15-5-6-15/h9,11,14-15H,5-8,10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine?
(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 412.58 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 42519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).