1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C14H17N3O2S — CID 115979097

IUPAC1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(Cc2cncs2)CC1
InChIInChI=1S/C14H17N3O2S/c18-14(19)13-2-1-5-17(13)11-3-6-16(7-4-11)9-12-8-15-10-20-12/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,18,19)
InChIKeyMTMSWSVGZSJAEX-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.48
Rot. Bonds4

About 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 115979097) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID115979097
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(Cc2cncs2)CC1
InChIInChI=1S/C14H17N3O2S/c18-14(19)13-2-1-5-17(13)11-3-6-16(7-4-11)9-12-8-15-10-20-12/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,18,19)
InChIKeyMTMSWSVGZSJAEX-UHFFFAOYSA-N
XLogP2.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 115979097) is 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1C1CCN(Cc2cncs2)CC1.
What is the InChIKey of 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is MTMSWSVGZSJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-14(19)13-2-1-5-17(13)11-3-6-16(7-4-11)9-12-8-15-10-20-12/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,18,19).
What are the key properties of 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 115979097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).