4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide

C24H36N12O3S — CID 58949387

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)oc1C
InChIInChI=1S/C24H36N12O3S/c1-13-14(2)39-24(29-13)34-40(37,38)20-5-3-19(4-6-20)30-21-31-22(35-9-15(25)7-16(26)10-35)33-23(32-21)36-11-17(27)8-18(28)12-36/h3-6,15-18H,7-12,25-28H2,1-2H3,(H,29,34)(H,30,31,32,33)/t15-,16+,17-,18+
InChIKeyKOKHKPWPIOHDCU-USTZCAOPSA-N
MW572.70 g/mol
LogP-0.25
Rot. Bonds7

About 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide (PubChem CID 58949387) has the molecular formula C24H36N12O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
PubChem CID58949387
Molecular FormulaC24H36N12O3S
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)oc1C
InChIInChI=1S/C24H36N12O3S/c1-13-14(2)39-24(29-13)34-40(37,38)20-5-3-19(4-6-20)30-21-31-22(35-9-15(25)7-16(26)10-35)33-23(32-21)36-11-17(27)8-18(28)12-36/h3-6,15-18H,7-12,25-28H2,1-2H3,(H,29,34)(H,30,31,32,33)/t15-,16+,17-,18+
InChIKeyKOKHKPWPIOHDCU-USTZCAOPSA-N
XLogP-0.25
TPSA233.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide 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-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide (CID 58949387) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)oc1C.
What is the InChIKey of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide?
The InChIKey is KOKHKPWPIOHDCU-USTZCAOPSA-N. The full InChI is InChI=1S/C24H36N12O3S/c1-13-14(2)39-24(29-13)34-40(37,38)20-5-3-19(4-6-20)30-21-31-22(35-9-15(25)7-16(26)10-35)33-23(32-21)36-11-17(27)8-18(28)12-36/h3-6,15-18H,7-12,25-28H2,1-2H3,(H,29,34)(H,30,31,32,33)/t15-,16+,17-,18+.
What are the key properties of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide has a molecular weight of 572.70 g/mol, XLogP of -0.25, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58949387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).