2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine

C18H25N7S — CID 31054589

IUPAC2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(C2CCN(Cc3cccn3-c3nccs3)CC2)nn1
InChIInChI=1S/C18H25N7S/c1-18(2,19)16-13-25(22-21-16)14-5-9-23(10-6-14)12-15-4-3-8-24(15)17-20-7-11-26-17/h3-4,7-8,11,13-14H,5-6,9-10,12,19H2,1-2H3
InChIKeyHGGRGVSLAVCPFK-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.56
Rot. Bonds5

About 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine

2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine (PubChem CID 31054589) has the molecular formula C18H25N7S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine
PubChem CID31054589
Molecular FormulaC18H25N7S
Molecular Weight371.51 g/mol
Exact Mass371.19
IUPAC Name2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(C2CCN(Cc3cccn3-c3nccs3)CC2)nn1
InChIInChI=1S/C18H25N7S/c1-18(2,19)16-13-25(22-21-16)14-5-9-23(10-6-14)12-15-4-3-8-24(15)17-20-7-11-26-17/h3-4,7-8,11,13-14H,5-6,9-10,12,19H2,1-2H3
InChIKeyHGGRGVSLAVCPFK-UHFFFAOYSA-N
XLogP2.56
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine
CID 46990920
2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 45210797
(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 45250511
N-(oxolan-2-ylmethyl)-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]propanamide
CID 45241975
2-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrol-1-yl]-1,3-thiazole
CID 4516778
N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
CID 42370017
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
2-[(2R)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29029658
2-[(2S)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29029660
[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-cyclohexylmethanone
CID 46991450
(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine (CID 31054589) is 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine is CC(C)(N)c1cn(C2CCN(Cc3cccn3-c3nccs3)CC2)nn1.
What is the InChIKey of 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine?
The InChIKey is HGGRGVSLAVCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7S/c1-18(2,19)16-13-25(22-21-16)14-5-9-23(10-6-14)12-15-4-3-8-24(15)17-20-7-11-26-17/h3-4,7-8,11,13-14H,5-6,9-10,12,19H2,1-2H3.
What are the key properties of 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine?
2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine has a molecular weight of 371.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 31054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).