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

C40H58N8O5S2 — CID 161343618

IUPAC4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine
SMILESCc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCOC1
InChIInChI=1S/C20H28N4O2S.C15H19N3O2S.C5H11NO/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;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;6-5-2-1-3-7-4-5/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25);7-8,10H,2-6,9H2,1H3,(H,19,20);5H,1-4,6H2
InChIKeyVMZUGNNFSXBQKB-UHFFFAOYSA-N
MW795.09 g/mol
LogP6.31
Rot. Bonds9

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

4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine (PubChem CID 161343618) has the molecular formula C40H58N8O5S2 and a molecular weight of 795.09 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;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine.

Molecular Properties

Compound Name4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine
PubChem CID161343618
Molecular FormulaC40H58N8O5S2
Molecular Weight795.09 g/mol
Exact Mass794.40
IUPAC Name4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine
SMILESCc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCOC1
InChIInChI=1S/C20H28N4O2S.C15H19N3O2S.C5H11NO/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;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;6-5-2-1-3-7-4-5/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25);7-8,10H,2-6,9H2,1H3,(H,19,20);5H,1-4,6H2
InChIKeyVMZUGNNFSXBQKB-UHFFFAOYSA-N
XLogP6.31
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.09
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine with MolForge

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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;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine?
The IUPAC name of 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine (CID 161343618) is 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine.
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;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine?
The canonical SMILES for 4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine is Cc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCOC1.
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;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine?
The InChIKey is VMZUGNNFSXBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.C15H19N3O2S.C5H11NO/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;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;6-5-2-1-3-7-4-5/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,25);7-8,10H,2-6,9H2,1H3,(H,19,20);5H,1-4,6H2.
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-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine?
4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine has a molecular weight of 795.09 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine is sourced from PubChem (CID 161343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).