[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

C15H18ClN5O3S — CID 90762547

IUPAC[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCc1nnc(NC(=O)OC(CNCc2ccccc2Cl)CC(N)=O)s1
InChIInChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-11(6-13(17)22)8-18-7-10-4-2-3-5-12(10)16/h2-5,11,18H,6-8H2,1H3,(H2,17,22)(H,19,21,23)
InChIKeyYLNNKAXXPOFPIC-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.08
Rot. Bonds8

About [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate

[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 90762547) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID90762547
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCc1nnc(NC(=O)OC(CNCc2ccccc2Cl)CC(N)=O)s1
InChIInChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-11(6-13(17)22)8-18-7-10-4-2-3-5-12(10)16/h2-5,11,18H,6-8H2,1H3,(H2,17,22)(H,19,21,23)
InChIKeyYLNNKAXXPOFPIC-UHFFFAOYSA-N
XLogP2.08
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate (CID 90762547) is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate is Cc1nnc(NC(=O)OC(CNCc2ccccc2Cl)CC(N)=O)s1.
What is the InChIKey of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is YLNNKAXXPOFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)19-15(23)24-11(6-13(17)22)8-18-7-10-4-2-3-5-12(10)16/h2-5,11,18H,6-8H2,1H3,(H2,17,22)(H,19,21,23).
What are the key properties of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate?
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 383.86 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 90762547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).