N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide

C22H29N7O5S2 — CID 134541923

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)N(C)CC[C@@H]2C)nnc1-c1nc(C)cs1
InChIInChI=1S/C22H29N7O5S2/c1-14-13-35-20(23-14)19-24-25-21(29(19)18-16(33-4)7-6-8-17(18)34-5)26-36(31,32)12-11-28-15(2)9-10-27(3)22(28)30/h6-8,13,15H,9-12H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyIBWGKSSKZABQTB-HNNXBMFYSA-N
MW535.65 g/mol
LogP2.60
Rot. Bonds9

About N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide (PubChem CID 134541923) has the molecular formula C22H29N7O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide
PubChem CID134541923
Molecular FormulaC22H29N7O5S2
Molecular Weight535.65 g/mol
Exact Mass535.17
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)N(C)CC[C@@H]2C)nnc1-c1nc(C)cs1
InChIInChI=1S/C22H29N7O5S2/c1-14-13-35-20(23-14)19-24-25-21(29(19)18-16(33-4)7-6-8-17(18)34-5)26-36(31,32)12-11-28-15(2)9-10-27(3)22(28)30/h6-8,13,15H,9-12H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyIBWGKSSKZABQTB-HNNXBMFYSA-N
XLogP2.60
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide (CID 134541923) is N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CCN2C(=O)N(C)CC[C@@H]2C)nnc1-c1nc(C)cs1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide?
The InChIKey is IBWGKSSKZABQTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N7O5S2/c1-14-13-35-20(23-14)19-24-25-21(29(19)18-16(33-4)7-6-8-17(18)34-5)26-36(31,32)12-11-28-15(2)9-10-27(3)22(28)30/h6-8,13,15H,9-12H2,1-5H3,(H,25,26)/t15-/m0/s1.
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide has a molecular weight of 535.65 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-[(6S)-3,6-dimethyl-2-oxo-1,3-diazinan-1-yl]ethanesulfonamide is sourced from PubChem (CID 134541923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).