N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide

C22H30N4O4S — CID 4242285

IUPACN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
SMILESCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)C(C)CC
InChIInChI=1S/C22H30N4O4S/c1-4-6-7-8-9-18(27)23-19(14(3)5-2)20(28)24-22-26-25-21(31-22)15-10-11-16-17(12-15)30-13-29-16/h10-12,14,19H,4-9,13H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyQEHCBHFZKTVLGG-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.37
Rot. Bonds11

About N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide

N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide (PubChem CID 4242285) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
PubChem CID4242285
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
SMILESCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)C(C)CC
InChIInChI=1S/C22H30N4O4S/c1-4-6-7-8-9-18(27)23-19(14(3)5-2)20(28)24-22-26-25-21(31-22)15-10-11-16-17(12-15)30-13-29-16/h10-12,14,19H,4-9,13H2,1-3H3,(H,23,27)(H,24,26,28)
InChIKeyQEHCBHFZKTVLGG-UHFFFAOYSA-N
XLogP4.37
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 5001245
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 4006863
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
CID 5236860
N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 98396041
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4018219
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylpentanamide
CID 3933441

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide?
The IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide (CID 4242285) is N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide.
What is the SMILES notation for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide?
The canonical SMILES for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide is CCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)C(C)CC.
What is the InChIKey of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide?
The InChIKey is QEHCBHFZKTVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-4-6-7-8-9-18(27)23-19(14(3)5-2)20(28)24-22-26-25-21(31-22)15-10-11-16-17(12-15)30-13-29-16/h10-12,14,19H,4-9,13H2,1-3H3,(H,23,27)(H,24,26,28).
What are the key properties of N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide?
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide has a molecular weight of 446.57 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide is sourced from PubChem (CID 4242285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).