N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

About N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743652) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name	N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID	162743652
Molecular Formula	C31H34N6O2S
Molecular Weight	554.72 g/mol
Exact Mass	554.25
IUPAC Name	N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILES	CC(=O)N1CCC(c2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccncc4)n3)cc2)CC1
InChI	InChI=1S/C31H34N6O2S/c1-22(38)35-18-12-25(13-19-35)24-6-8-26(9-7-24)37-17-3-4-28(37)27-21-40-31(33-27)34-30(39)29-5-2-16-36(29)20-23-10-14-32-15-11-23/h2,5-11,14-16,21,25,28H,3-4,12-13,17-20H2,1H3,(H,33,34,39)/t28-/m1/s1
InChIKey	FBUOQXUXGZSGNZ-MUUNZHRXSA-N
XLogP	5.71
TPSA	83.36 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743652) is N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(=O)N1CCC(c2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccncc4)n3)cc2)CC1.

What is the InChIKey of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is FBUOQXUXGZSGNZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-22(38)35-18-12-25(13-19-35)24-6-8-26(9-7-24)37-17-3-4-28(37)27-21-40-31(33-27)34-30(39)29-5-2-16-36(29)20-23-10-14-32-15-11-23/h2,5-11,14-16,21,25,28H,3-4,12-13,17-20H2,1H3,(H,33,34,39)/t28-/m1/s1.

What are the key properties of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).