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

C20H20ClN5O3S — CID 90756818

IUPAC[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESNC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H20ClN5O3S/c21-16-9-5-4-8-14(16)11-23-12-15(10-17(22)27)29-20(28)24-19-26-25-18(30-19)13-6-2-1-3-7-13/h1-9,15,23H,10-12H2,(H2,22,27)(H,24,26,28)
InChIKeyGBNJSIOSIUESNO-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.44
Rot. Bonds9

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

[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 90756818) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID90756818
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESNC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C20H20ClN5O3S/c21-16-9-5-4-8-14(16)11-23-12-15(10-17(22)27)29-20(28)24-19-26-25-18(30-19)13-6-2-1-3-7-13/h1-9,15,23H,10-12H2,(H2,22,27)(H,24,26,28)
InChIKeyGBNJSIOSIUESNO-UHFFFAOYSA-N
XLogP3.44
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
CID 90762547
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate
CID 91806238
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
2-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 174783755
2-(2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202145
[1-[(2-chlorophenyl)methylamino]-3-(methylamino)-3-oxopropyl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
CID 173001166
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
CID 91802738
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate (CID 90756818) is [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-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-phenyl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate is NC(=O)CC(CNCc1ccccc1Cl)OC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is GBNJSIOSIUESNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c21-16-9-5-4-8-14(16)11-23-12-15(10-17(22)27)29-20(28)24-19-26-25-18(30-19)13-6-2-1-3-7-13/h1-9,15,23H,10-12H2,(H2,22,27)(H,24,26,28).
What are the key properties of [4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 445.93 g/mol, XLogP of 3.44, 9 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-phenyl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 90756818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).