(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide

C9H14ClN5O3S — CID 70553541

IUPAC(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(O)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1
InChIInChI=1S/C9H14ClN5O3S/c1-5(16)6(13-8(18)11-3-2-10)7(17)14-9-15-12-4-19-9/h4-6,16H,2-3H2,1H3,(H2,11,13,18)(H,14,15,17)/t5?,6-/m0/s1
InChIKeyFUYQCWIDYOWKPY-GDVGLLTNSA-N
MW307.76 g/mol
LogP-0.24
Rot. Bonds6

About (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide

(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 70553541) has the molecular formula C9H14ClN5O3S and a molecular weight of 307.76 g/mol. Its IUPAC name is (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID70553541
Molecular FormulaC9H14ClN5O3S
Molecular Weight307.76 g/mol
Exact Mass307.05
IUPAC Name(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(O)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1
InChIInChI=1S/C9H14ClN5O3S/c1-5(16)6(13-8(18)11-3-2-10)7(17)14-9-15-12-4-19-9/h4-6,16H,2-3H2,1H3,(H2,11,13,18)(H,14,15,17)/t5?,6-/m0/s1
InChIKeyFUYQCWIDYOWKPY-GDVGLLTNSA-N
XLogP-0.24
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 70553541) is (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide is CC(O)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1.
What is the InChIKey of (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is FUYQCWIDYOWKPY-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H14ClN5O3S/c1-5(16)6(13-8(18)11-3-2-10)7(17)14-9-15-12-4-19-9/h4-6,16H,2-3H2,1H3,(H2,11,13,18)(H,14,15,17)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 307.76 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloroethylcarbamoylamino)-3-hydroxy-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 70553541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).