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

C20H28N4O2S — CID 142463653

IUPAC4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-10-18(19(25)21-16-6-5-9-26-13-16)24(11-15)12-17-14-27-20(22-17)23-7-3-2-4-8-23/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25)
InChIKeyPURCENBDLMFFPC-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.20
Rot. Bonds5

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

4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 142463653) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID142463653
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-10-18(19(25)21-16-6-5-9-26-13-16)24(11-15)12-17-14-27-20(22-17)23-7-3-2-4-8-23/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25)
InChIKeyPURCENBDLMFFPC-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-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 142463653) is 4-methyl-N-(oxan-3-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-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is Cc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is PURCENBDLMFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-10-18(19(25)21-16-6-5-9-26-13-16)24(11-15)12-17-14-27-20(22-17)23-7-3-2-4-8-23/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25).
What are the key properties of 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
4-methyl-N-(oxan-3-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-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142463653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).