(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H22N6O3S — CID 32515326

IUPAC(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N6O3S/c1-13(19(28)23-15-7-8-16-17(11-15)30-10-9-29-16)31-12-18-25-20(22)27-21(26-18)24-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,28)(H3,22,24,25,26,27)/t13-/m0/s1
InChIKeyRJOMQDRNWHNMKC-ZDUSSCGKSA-N
MW438.51 g/mol
LogP3.23
Rot. Bonds7

About (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 32515326) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID32515326
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N6O3S/c1-13(19(28)23-15-7-8-16-17(11-15)30-10-9-29-16)31-12-18-25-20(22)27-21(26-18)24-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,28)(H3,22,24,25,26,27)/t13-/m0/s1
InChIKeyRJOMQDRNWHNMKC-ZDUSSCGKSA-N
XLogP3.23
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
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(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283
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CID 55570514
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16572263
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CID 8010429
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CID 41176329
2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 32515326) is (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is RJOMQDRNWHNMKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(19(28)23-15-7-8-16-17(11-15)30-10-9-29-16)31-12-18-25-20(22)27-21(26-18)24-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,23,28)(H3,22,24,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 438.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 32515326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).