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

C24H20ClN5O3S — CID 4883116

IUPACN-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H20ClN5O3S/c1-15(23(31)27-21-12-11-16(25)13-26-21)34-24-29-28-22(30(24)17-7-3-2-4-8-17)20-14-32-18-9-5-6-10-19(18)33-20/h2-13,15,20H,14H2,1H3,(H,26,27,31)
InChIKeyXLWDQLVDVGGLTI-UHFFFAOYSA-N
MW493.98 g/mol
LogP4.95
Rot. Bonds6

About 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

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 (PubChem CID 4883116) has the molecular formula C24H20ClN5O3S and a molecular weight of 493.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4883116
Molecular FormulaC24H20ClN5O3S
Molecular Weight493.98 g/mol
Exact Mass493.10
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H20ClN5O3S/c1-15(23(31)27-21-12-11-16(25)13-26-21)34-24-29-28-22(30(24)17-7-3-2-4-8-17)20-14-32-18-9-5-6-10-19(18)33-20/h2-13,15,20H,14H2,1H3,(H,26,27,31)
InChIKeyXLWDQLVDVGGLTI-UHFFFAOYSA-N
XLogP4.95
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2451948
(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
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
(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-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
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
N-(5-chloro-2-pyridinyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78285132
(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)-N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420549
(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
(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25351522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Sc1nnc(C2COc3ccccc3O2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is XLWDQLVDVGGLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3S/c1-15(23(31)27-21-12-11-16(25)13-26-21)34-24-29-28-22(30(24)17-7-3-2-4-8-17)20-14-32-18-9-5-6-10-19(18)33-20/h2-13,15,20H,14H2,1H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 493.98 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4883116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).