4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole

C14H19N3S — CID 136988580

IUPAC4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
SMILESCc1nc(-c2cc[nH]c2)sc1CC1CCNCC1
InChIInChI=1S/C14H19N3S/c1-10-13(8-11-2-5-15-6-3-11)18-14(17-10)12-4-7-16-9-12/h4,7,9,11,15-16H,2-3,5-6,8H2,1H3
InChIKeyAPKKLLWMOJKKOJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.99
Rot. Bonds3

About 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole

4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole (PubChem CID 136988580) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
PubChem CID136988580
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
SMILESCc1nc(-c2cc[nH]c2)sc1CC1CCNCC1
InChIInChI=1S/C14H19N3S/c1-10-13(8-11-2-5-15-6-3-11)18-14(17-10)12-4-7-16-9-12/h4,7,9,11,15-16H,2-3,5-6,8H2,1H3
InChIKeyAPKKLLWMOJKKOJ-UHFFFAOYSA-N
XLogP2.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-(piperidin-2-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988576
[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]methanamine
CID 137013301
4-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988832
2-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 136988525
4,5-dimethyl-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988755
2-(piperidin-4-ylmethyl)-4-(1H-pyrrol-3-yl)pyrimidine
CID 116898986
4-methyl-2-pyridin-4-yl-5-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 116885170
2-ethyl-4-methyl-5-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116885178
4-methyl-2-pyridin-3-yl-5-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 116885169
4-(piperidin-3-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988830
2-cyclohexyl-4-methyl-5-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116885195
4-[(5-methylthiophen-2-yl)methyl]piperidine
CID 83685814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole?
The IUPAC name of 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole (CID 136988580) is 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole is Cc1nc(-c2cc[nH]c2)sc1CC1CCNCC1.
What is the InChIKey of 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole?
The InChIKey is APKKLLWMOJKKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-13(8-11-2-5-15-6-3-11)18-14(17-10)12-4-7-16-9-12/h4,7,9,11,15-16H,2-3,5-6,8H2,1H3.
What are the key properties of 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole?
4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole has a molecular weight of 261.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole is sourced from PubChem (CID 136988580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).