3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide

C24H26N6O2S2 — CID 174526213

IUPAC3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)s1
InChIInChI=1S/C24H26N6O2S2/c1-3-25-24-28-17(2)22(33-24)21-13-14-26-23(30-21)29-19-10-7-11-20(16-19)34(31,32)27-15-12-18-8-5-4-6-9-18/h4-11,13-14,16,27H,3,12,15H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyLEVNZOJGBVLGHG-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.60
Rot. Bonds10

About 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide

3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 174526213) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID174526213
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)s1
InChIInChI=1S/C24H26N6O2S2/c1-3-25-24-28-17(2)22(33-24)21-13-14-26-23(30-21)29-19-10-7-11-20(16-19)34(31,32)27-15-12-18-8-5-4-6-9-18/h4-11,13-14,16,27H,3,12,15H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyLEVNZOJGBVLGHG-UHFFFAOYSA-N
XLogP4.60
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide (CID 174526213) is 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide is CCNc1nc(C)c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)s1.
What is the InChIKey of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is LEVNZOJGBVLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-3-25-24-28-17(2)22(33-24)21-13-14-26-23(30-21)29-19-10-7-11-20(16-19)34(31,32)27-15-12-18-8-5-4-6-9-18/h4-11,13-14,16,27H,3,12,15H2,1-2H3,(H,25,28)(H,26,29,30).
What are the key properties of 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 494.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 174526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).