3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide

C16H20N4O3S2 — CID 51427145

IUPAC3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3C[C@H]2C)s1
InChIInChI=1S/C16H20N4O3S2/c1-10(2)8-14(21)17-15-18-19-16(24-15)25(22,23)20-11(3)9-12-6-4-5-7-13(12)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,21)/t11-/m1/s1
InChIKeyPZZHBQZTUGTZRZ-LLVKDONJSA-N
MW380.50 g/mol
LogP2.66
Rot. Bonds5

About 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide

3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 51427145) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID51427145
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3C[C@H]2C)s1
InChIInChI=1S/C16H20N4O3S2/c1-10(2)8-14(21)17-15-18-19-16(24-15)25(22,23)20-11(3)9-12-6-4-5-7-13(12)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,21)/t11-/m1/s1
InChIKeyPZZHBQZTUGTZRZ-LLVKDONJSA-N
XLogP2.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100719590
N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 51435980
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
4-chloro-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51606991
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51427140
3-bromo-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 51607003
(2S)-N-[5-[[(2R)-2,5-dimethyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 129419496
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
3-methyl-N-[4-[[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]butanamide
CID 43049982
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 22517621
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 42958546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 51427145) is 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3C[C@H]2C)s1.
What is the InChIKey of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PZZHBQZTUGTZRZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-10(2)8-14(21)17-15-18-19-16(24-15)25(22,23)20-11(3)9-12-6-4-5-7-13(12)20/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,21)/t11-/m1/s1.
What are the key properties of 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 380.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 51427145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).