N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

C33H42N8O3S2 — CID 66560482

IUPACN-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NCC3CCOCC3)n2)cc1
InChIInChI=1S/C33H42N8O3S2/c1-2-7-24-11-13-29(14-12-24)46(42,43)36-22-28-10-6-17-41(28)33-39-31(34-20-25-15-18-44-19-16-25)38-32(40-33)35-21-27-23-45-30(37-27)26-8-4-3-5-9-26/h3-5,8-9,11-14,23,25,28,36H,2,6-7,10,15-22H2,1H3,(H2,34,35,38,39,40)/t28-/m1/s1
InChIKeyFGSTZZQAEPJJMJ-MUUNZHRXSA-N
MW662.89 g/mol
LogP5.35
Rot. Bonds14

About N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560482) has the molecular formula C33H42N8O3S2 and a molecular weight of 662.89 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560482
Molecular FormulaC33H42N8O3S2
Molecular Weight662.89 g/mol
Exact Mass662.28
IUPAC NameN-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NCC3CCOCC3)n2)cc1
InChIInChI=1S/C33H42N8O3S2/c1-2-7-24-11-13-29(14-12-24)46(42,43)36-22-28-10-6-17-41(28)33-39-31(34-20-25-15-18-44-19-16-25)38-32(40-33)35-21-27-23-45-30(37-27)26-8-4-3-5-9-26/h3-5,8-9,11-14,23,25,28,36H,2,6-7,10,15-22H2,1H3,(H2,34,35,38,39,40)/t28-/m1/s1
InChIKeyFGSTZZQAEPJJMJ-MUUNZHRXSA-N
XLogP5.35
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide 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 N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560482) is N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NCC3CCOCC3)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is FGSTZZQAEPJJMJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H42N8O3S2/c1-2-7-24-11-13-29(14-12-24)46(42,43)36-22-28-10-6-17-41(28)33-39-31(34-20-25-15-18-44-19-16-25)38-32(40-33)35-21-27-23-45-30(37-27)26-8-4-3-5-9-26/h3-5,8-9,11-14,23,25,28,36H,2,6-7,10,15-22H2,1H3,(H2,34,35,38,39,40)/t28-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 662.89 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66560482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).