2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C25H22N4O2S — CID 56595708

IUPAC2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1
InChIInChI=1S/C25H22N4O2S/c1-15-7-6-8-16(13-15)19-12-11-18-21(17-9-4-5-10-20(17)31-22(18)27-19)25(2,3)23(30)28-24-29-26-14-32-24/h4-14,21H,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyDORONXPGVMNNNC-NRFANRHFSA-N
MW442.54 g/mol
LogP5.81
Rot. Bonds4

About 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 56595708) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID56595708
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1
InChIInChI=1S/C25H22N4O2S/c1-15-7-6-8-16(13-15)19-12-11-18-21(17-9-4-5-10-20(17)31-22(18)27-19)25(2,3)23(30)28-24-29-26-14-32-24/h4-14,21H,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyDORONXPGVMNNNC-NRFANRHFSA-N
XLogP5.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane
CID 24772865
ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143629948
2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 89300528
(5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid
CID 158586008
2-[2-[(4-methoxyphenyl)methylamino]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 87399538
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 88892865
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370077
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 3453475
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
CID 66853749
N-(3-methylphenyl)-2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanylacetamide
CID 30550797
2-[(9S)-5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091514

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 56595708) is 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is Cc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1.
What is the InChIKey of 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DORONXPGVMNNNC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-15-7-6-8-16(13-15)19-12-11-18-21(17-9-4-5-10-20(17)31-22(18)27-19)25(2,3)23(30)28-24-29-26-14-32-24/h4-14,21H,1-3H3,(H,28,29,30)/t21-/m0/s1.
What are the key properties of 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 442.54 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 56595708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).