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

C21H26N4S — CID 45250511

IUPACN-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
SMILESCc1ccc(NC2CCCN(Cc3cccn3-c3nccs3)C2)cc1C
InChIInChI=1S/C21H26N4S/c1-16-7-8-18(13-17(16)2)23-19-5-3-10-24(14-19)15-20-6-4-11-25(20)21-22-9-12-26-21/h4,6-9,11-13,19,23H,3,5,10,14-15H2,1-2H3
InChIKeyCXINDQBHBZLVEM-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.63
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine (PubChem CID 45250511) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
PubChem CID45250511
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
SMILESCc1ccc(NC2CCCN(Cc3cccn3-c3nccs3)C2)cc1C
InChIInChI=1S/C21H26N4S/c1-16-7-8-18(13-17(16)2)23-19-5-3-10-24(14-19)15-20-6-4-11-25(20)21-22-9-12-26-21/h4,6-9,11-13,19,23H,3,5,10,14-15H2,1-2H3
InChIKeyCXINDQBHBZLVEM-UHFFFAOYSA-N
XLogP4.63
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344
(3-methylthiophen-2-yl)-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25378657
2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 45210797
N-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45227733
N-(3-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45223319
N-(4-propan-2-ylphenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45242588
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide
CID 45227061
naphthalen-1-yl-[(3R)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]methanone
CID 25477877
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
2-pyrrolidin-1-yl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
CID 3980958
(3S)-N-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
CID 42199390

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine (CID 45250511) is N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine is Cc1ccc(NC2CCCN(Cc3cccn3-c3nccs3)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine?
The InChIKey is CXINDQBHBZLVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-16-7-8-18(13-17(16)2)23-19-5-3-10-24(14-19)15-20-6-4-11-25(20)21-22-9-12-26-21/h4,6-9,11-13,19,23H,3,5,10,14-15H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine?
N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine has a molecular weight of 366.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 45250511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).