N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide

C23H25ClN4O3S — CID 92908173

IUPACN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
SMILESCC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccccc1OC
InChIInChI=1S/C23H25ClN4O3S/c1-4-15(2)28(22(30)18-10-5-6-11-19(18)31-3)13-12-20(29)25-23-27-26-21(32-23)16-8-7-9-17(24)14-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,25,27,29)/t15-/m1/s1
InChIKeyZXSLUZKVLQUVCJ-OAHLLOKOSA-N
MW473.00 g/mol
LogP5.14
Rot. Bonds9

About N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide

N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide (PubChem CID 92908173) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
PubChem CID92908173
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC NameN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
SMILESCC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccccc1OC
InChIInChI=1S/C23H25ClN4O3S/c1-4-15(2)28(22(30)18-10-5-6-11-19(18)31-3)13-12-20(29)25-23-27-26-21(32-23)16-8-7-9-17(24)14-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,25,27,29)/t15-/m1/s1
InChIKeyZXSLUZKVLQUVCJ-OAHLLOKOSA-N
XLogP5.14
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097351
ethyl 4-[[(2R)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097350
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
CID 93050630
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 42757881
N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737063
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737062
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
CID 166218686
2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide (CID 92908173) is N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide is CC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccccc1OC.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
The InChIKey is ZXSLUZKVLQUVCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-4-15(2)28(22(30)18-10-5-6-11-19(18)31-3)13-12-20(29)25-23-27-26-21(32-23)16-8-7-9-17(24)14-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,25,27,29)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide?
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide has a molecular weight of 473.00 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide is sourced from PubChem (CID 92908173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).