[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone

C29H35N3O4S — CID 130211666

IUPAC[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1COc1c(C)cccc1-c1csc(N2CCC(C(O)O)CC2)n1
InChIInChI=1S/C29H35N3O4S/c1-19-6-5-7-24(25-18-37-29(30-25)32-14-10-21(11-15-32)28(34)35)26(19)36-17-23-9-8-22(16-20(23)2)27(33)31-12-3-4-13-31/h5-9,16,18,21,28,34-35H,3-4,10-15,17H2,1-2H3
InChIKeyUILMEUNHHRQDPQ-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.77
Rot. Bonds7

About [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone

[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 130211666) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID130211666
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1COc1c(C)cccc1-c1csc(N2CCC(C(O)O)CC2)n1
InChIInChI=1S/C29H35N3O4S/c1-19-6-5-7-24(25-18-37-29(30-25)32-14-10-21(11-15-32)28(34)35)26(19)36-17-23-9-8-22(16-20(23)2)27(33)31-12-3-4-13-31/h5-9,16,18,21,28,34-35H,3-4,10-15,17H2,1-2H3
InChIKeyUILMEUNHHRQDPQ-UHFFFAOYSA-N
XLogP4.77
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone (CID 130211666) is [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)ccc1COc1c(C)cccc1-c1csc(N2CCC(C(O)O)CC2)n1.
What is the InChIKey of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UILMEUNHHRQDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-19-6-5-7-24(25-18-37-29(30-25)32-14-10-21(11-15-32)28(34)35)26(19)36-17-23-9-8-22(16-20(23)2)27(33)31-12-3-4-13-31/h5-9,16,18,21,28,34-35H,3-4,10-15,17H2,1-2H3.
What are the key properties of [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
[4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 521.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-[4-(dihydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 130211666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).