N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide

C20H22N4O2S2 — CID 42757626

IUPACN-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCC(C)C(NC(=O)c1cccs1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C20H22N4O2S2/c1-4-13(3)16(21-17(25)15-9-6-10-27-15)18(26)22-20-24-23-19(28-20)14-8-5-7-12(2)11-14/h5-11,13,16H,4H2,1-3H3,(H,21,25)(H,22,24,26)
InChIKeyDVLCXAAXLAMSLS-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.36
Rot. Bonds7

About N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide

N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide (PubChem CID 42757626) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
PubChem CID42757626
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
SMILESCCC(C)C(NC(=O)c1cccs1)C(=O)Nc1nnc(-c2cccc(C)c2)s1
InChIInChI=1S/C20H22N4O2S2/c1-4-13(3)16(21-17(25)15-9-6-10-27-15)18(26)22-20-24-23-19(28-20)14-8-5-7-12(2)11-14/h5-11,13,16H,4H2,1-3H3,(H,21,25)(H,22,24,26)
InChIKeyDVLCXAAXLAMSLS-UHFFFAOYSA-N
XLogP4.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 4191915
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 4006863
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide (CID 42757626) is N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide is CCC(C)C(NC(=O)c1cccs1)C(=O)Nc1nnc(-c2cccc(C)c2)s1.
What is the InChIKey of N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
The InChIKey is DVLCXAAXLAMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-4-13(3)16(21-17(25)15-9-6-10-27-15)18(26)22-20-24-23-19(28-20)14-8-5-7-12(2)11-14/h5-11,13,16H,4H2,1-3H3,(H,21,25)(H,22,24,26).
What are the key properties of N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide?
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42757626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).