(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

C18H27N3S2 — CID 99932643

IUPAC(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCc1nc([C@@H](C)N(C)Cc2ccc(CN3CCCC3)s2)c(C)s1
InChIInChI=1S/C18H27N3S2/c1-13(18-14(2)22-15(3)19-18)20(4)11-16-7-8-17(23-16)12-21-9-5-6-10-21/h7-8,13H,5-6,9-12H2,1-4H3/t13-/m1/s1
InChIKeyFXDUSYUKELIMSL-CYBMUJFWSA-N
MW349.57 g/mol
LogP4.61
Rot. Bonds6

About (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 99932643) has the molecular formula C18H27N3S2 and a molecular weight of 349.57 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID99932643
Molecular FormulaC18H27N3S2
Molecular Weight349.57 g/mol
Exact Mass349.16
IUPAC Name(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCc1nc([C@@H](C)N(C)Cc2ccc(CN3CCCC3)s2)c(C)s1
InChIInChI=1S/C18H27N3S2/c1-13(18-14(2)22-15(3)19-18)20(4)11-16-7-8-17(23-16)12-21-9-5-6-10-21/h7-8,13H,5-6,9-12H2,1-4H3/t13-/m1/s1
InChIKeyFXDUSYUKELIMSL-CYBMUJFWSA-N
XLogP4.61
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (CID 99932643) is (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is Cc1nc([C@@H](C)N(C)Cc2ccc(CN3CCCC3)s2)c(C)s1.
What is the InChIKey of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is FXDUSYUKELIMSL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3S2/c1-13(18-14(2)22-15(3)19-18)20(4)11-16-7-8-17(23-16)12-21-9-5-6-10-21/h7-8,13H,5-6,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 349.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 99932643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).