N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine

C12H17N3S — CID 66405108

IUPACN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2cnc(C)s2)c1
InChIInChI=1S/C12H17N3S/c1-3-13-6-11-4-5-15(8-11)9-12-7-14-10(2)16-12/h4-5,7-8,13H,3,6,9H2,1-2H3
InChIKeyMEHWZEGONGCGQK-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.41
Rot. Bonds5

About N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine

N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine (PubChem CID 66405108) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
PubChem CID66405108
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2cnc(C)s2)c1
InChIInChI=1S/C12H17N3S/c1-3-13-6-11-4-5-15(8-11)9-12-7-14-10(2)16-12/h4-5,7-8,13H,3,6,9H2,1-2H3
InChIKeyMEHWZEGONGCGQK-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine (CID 66405108) is N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2cnc(C)s2)c1.
What is the InChIKey of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
The InChIKey is MEHWZEGONGCGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-13-6-11-4-5-15(8-11)9-12-7-14-10(2)16-12/h4-5,7-8,13H,3,6,9H2,1-2H3.
What are the key properties of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine?
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 66405108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).