(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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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 45883910
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]ethanamine
CID 70741180
(2R)-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-thiophen-2-ylacetonitrile
CID 52113586
4-Methyl-5-[2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 56794019
1-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
CID 72127719
2-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99928325
1-(5-ethyl-2-thienyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 124216299
N-[[2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 116277374
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-yl-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]methanamine
CID 120845030
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 128970862
5-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]thiophene-2-carbonitrile
CID 128972344
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 45867912

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).