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

C22H23ClN4O3S — CID 42757881

IUPACN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
SMILESCCC(C)C(NC(=O)c1ccccc1OC)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)16-10-5-6-11-17(16)30-3)20(29)25-22-27-26-21(31-22)14-8-7-9-15(23)12-14/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyFFOWVMOAPCWUDM-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.65
Rot. Bonds8

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

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide (PubChem CID 42757881) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
PubChem CID42757881
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
SMILESCCC(C)C(NC(=O)c1ccccc1OC)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)16-10-5-6-11-17(16)30-3)20(29)25-22-27-26-21(31-22)14-8-7-9-15(23)12-14/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyFFOWVMOAPCWUDM-UHFFFAOYSA-N
XLogP4.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 42757486
2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 3584275
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
CID 42757863
N-[(2R,3S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 7297670
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide (CID 42757881) is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide is CCC(C)C(NC(=O)c1ccccc1OC)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The InChIKey is FFOWVMOAPCWUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)16-10-5-6-11-17(16)30-3)20(29)25-22-27-26-21(31-22)14-8-7-9-15(23)12-14/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29).
What are the key properties of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide has a molecular weight of 458.97 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 42757881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).