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

C12H17N3S — CID 66402917

IUPACN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cnc(C)s1
InChIInChI=1S/C12H17N3S/c1-3-13-7-11-5-4-6-15(11)9-12-8-14-10(2)16-12/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyKJPGLYSJRSTYCW-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.41
Rot. Bonds5

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

N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine (PubChem CID 66402917) 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-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine
PubChem CID66402917
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cnc(C)s1
InChIInChI=1S/C12H17N3S/c1-3-13-7-11-5-4-6-15(11)9-12-8-14-10(2)16-12/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyKJPGLYSJRSTYCW-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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Related Compounds

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-propylpyrrol-2-yl)methanamine
CID 66413345
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]indol-7-yl]methyl]ethanamine
CID 102914218
N-[[1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methyl]ethanamine
CID 66401757
N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402532
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402914
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 66402097
N-[[1-[(2-methylquinolin-4-yl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79231737
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 114346652
N-methyl-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]indol-7-yl]methanamine
CID 102913946
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine (CID 66402917) is N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine is CCNCc1cccn1Cc1cnc(C)s1.
What is the InChIKey of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine?
The InChIKey is KJPGLYSJRSTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-13-7-11-5-4-6-15(11)9-12-8-14-10(2)16-12/h4-6,8,13H,3,7,9H2,1-2H3.
What are the key properties of N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-yl]methyl]ethanamine?
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-2-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-2-yl]methyl]ethanamine is sourced from PubChem (CID 66402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).