N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

C21H29N5O4S2 — CID 2997694

IUPACN-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C21H29N5O4S2/c1-5-26(6-2)32(29,30)16-9-7-8-15(12-16)18(27)22-17(13(3)4)19(28)23-21-25-24-20(31-21)14-10-11-14/h7-9,12-14,17H,5-6,10-11H2,1-4H3,(H,22,27)(H,23,25,28)
InChIKeyOZWPXPMIWZALNS-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.84
Rot. Bonds10

About N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (PubChem CID 2997694) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
PubChem CID2997694
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC NameN-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C21H29N5O4S2/c1-5-26(6-2)32(29,30)16-9-7-8-15(12-16)18(27)22-17(13(3)4)19(28)23-21-25-24-20(31-21)14-10-11-14/h7-9,12-14,17H,5-6,10-11H2,1-4H3,(H,22,27)(H,23,25,28)
InChIKeyOZWPXPMIWZALNS-UHFFFAOYSA-N
XLogP2.84
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (CID 2997694) is N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1.
What is the InChIKey of N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The InChIKey is OZWPXPMIWZALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-5-26(6-2)32(29,30)16-9-7-8-15(12-16)18(27)22-17(13(3)4)19(28)23-21-25-24-20(31-21)14-10-11-14/h7-9,12-14,17H,5-6,10-11H2,1-4H3,(H,22,27)(H,23,25,28).
What are the key properties of N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 479.63 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 2997694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).