(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H17Cl2N5O3S — CID 2595582

IUPAC(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5O3S/c1-10(18(27)23-16-12(21)7-11(20)8-22-16)30-19-25-24-17(26(19)2)15-9-28-13-5-3-4-6-14(13)29-15/h3-8,10,15H,9H2,1-2H3,(H,22,23,27)/t10-,15-/m0/s1
InChIKeyKMWLHFWFNAOSEN-BONVTDFDSA-N
MW466.35 g/mol
LogP4.15
Rot. Bonds5

About (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2595582) has the molecular formula C19H17Cl2N5O3S and a molecular weight of 466.35 g/mol. Its IUPAC name is (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2595582
Molecular FormulaC19H17Cl2N5O3S
Molecular Weight466.35 g/mol
Exact Mass465.04
IUPAC Name(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5O3S/c1-10(18(27)23-16-12(21)7-11(20)8-22-16)30-19-25-24-17(26(19)2)15-9-28-13-5-3-4-6-14(13)29-15/h3-8,10,15H,9H2,1-2H3,(H,22,23,27)/t10-,15-/m0/s1
InChIKeyKMWLHFWFNAOSEN-BONVTDFDSA-N
XLogP4.15
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(3-chlorophenyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40794975
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 43014512
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 30002865
N-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4883116
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 46810631
1-(azepan-1-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208235
(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799428
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27347163
N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 41030543
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2595582) is (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KMWLHFWFNAOSEN-BONVTDFDSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3S/c1-10(18(27)23-16-12(21)7-11(20)8-22-16)30-19-25-24-17(26(19)2)15-9-28-13-5-3-4-6-14(13)29-15/h3-8,10,15H,9H2,1-2H3,(H,22,23,27)/t10-,15-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 466.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2595582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).