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

C30H38N8O2S2 — CID 66560301

IUPACN-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C30H38N8O2S2/c1-3-9-22-13-15-26(16-14-22)42(39,40)33-20-25-12-8-18-38(25)30-36-28(31-17-4-2)35-29(37-30)32-19-24-21-41-27(34-24)23-10-6-5-7-11-23/h5-7,10-11,13-16,21,25,33H,3-4,8-9,12,17-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1
InChIKeyNKFPLXBNRVEXKC-RUZDIDTESA-N
MW606.82 g/mol
LogP5.33
Rot. Bonds14

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

N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560301) has the molecular formula C30H38N8O2S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560301
Molecular FormulaC30H38N8O2S2
Molecular Weight606.82 g/mol
Exact Mass606.26
IUPAC NameN-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C30H38N8O2S2/c1-3-9-22-13-15-26(16-14-22)42(39,40)33-20-25-12-8-18-38(25)30-36-28(31-17-4-2)35-29(37-30)32-19-24-21-41-27(34-24)23-10-6-5-7-11-23/h5-7,10-11,13-16,21,25,33H,3-4,8-9,12,17-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1
InChIKeyNKFPLXBNRVEXKC-RUZDIDTESA-N
XLogP5.33
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide with MolForge

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Related Compounds

N-[[(2R)-1-[4-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560387
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
N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 71453375
N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66560217
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1-(4-propylphenyl)sulfonylpiperidine-4-carboxamide
CID 46390108
4-chloro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 2386160
[1-[6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133331301
N-[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 42960018
N-(ethylsulfamoyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanamine
CID 110624843
4-propyl-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888102
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
CID 90620037

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560301) is N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is NKFPLXBNRVEXKC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N8O2S2/c1-3-9-22-13-15-26(16-14-22)42(39,40)33-20-25-12-8-18-38(25)30-36-28(31-17-4-2)35-29(37-30)32-19-24-21-41-27(34-24)23-10-6-5-7-11-23/h5-7,10-11,13-16,21,25,33H,3-4,8-9,12,17-20H2,1-2H3,(H2,31,32,35,36,37)/t25-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 606.82 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66560301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).