N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H30N6O3S — CID 24524147

IUPACN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)c1C
InChIInChI=1S/C21H30N6O3S/c1-14(2)12-27-20(26-8-10-30-11-9-26)24-25-21(27)31-13-18(28)23-19(29)22-17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3,(H2,22,23,28,29)
InChIKeyXCXWJAQVRNKULS-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.83
Rot. Bonds7

About N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24524147) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24524147
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)c1C
InChIInChI=1S/C21H30N6O3S/c1-14(2)12-27-20(26-8-10-30-11-9-26)24-25-21(27)31-13-18(28)23-19(29)22-17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3,(H2,22,23,28,29)
InChIKeyXCXWJAQVRNKULS-UHFFFAOYSA-N
XLogP2.83
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27275020
N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55392863
2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 9378865
N-(3,5-difluorophenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18128376
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36700352
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 18199509
(2R)-N-ethyl-2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 9378870
N-(dicyclopropylmethyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34261189
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
4-[5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 51210107
N,N-dimethyl-2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 9378877

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24524147) is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)NC(=O)CSc2nnc(N3CCOCC3)n2CC(C)C)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XCXWJAQVRNKULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-14(2)12-27-20(26-8-10-30-11-9-26)24-25-21(27)31-13-18(28)23-19(29)22-17-7-5-6-15(3)16(17)4/h5-7,14H,8-13H2,1-4H3,(H2,22,23,28,29).
What are the key properties of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24524147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).