4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C20H28N4O2S — CID 146501167

IUPAC4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NC2CCOCC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-11-18(19(25)21-16-5-9-26-10-6-16)24(12-15)13-17-14-27-20(22-17)23-7-3-2-4-8-23/h11-12,14,16H,2-10,13H2,1H3,(H,21,25)
InChIKeyBJASGCFUZJLZIK-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.20
Rot. Bonds5

About 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 146501167) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID146501167
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NC2CCOCC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-11-18(19(25)21-16-5-9-26-10-6-16)24(12-15)13-17-14-27-20(22-17)23-7-3-2-4-8-23/h11-12,14,16H,2-10,13H2,1H3,(H,21,25)
InChIKeyBJASGCFUZJLZIK-UHFFFAOYSA-N
XLogP3.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 146501167) is 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)NC2CCOCC2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is BJASGCFUZJLZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-11-18(19(25)21-16-5-9-26-10-6-16)24(12-15)13-17-14-27-20(22-17)23-7-3-2-4-8-23/h11-12,14,16H,2-10,13H2,1H3,(H,21,25).
What are the key properties of 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxan-4-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 146501167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).