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

C10H16ClN5O2S — CID 13037972

IUPAC(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1
InChIInChI=1S/C10H16ClN5O2S/c1-6(2)7(14-9(18)12-4-3-11)8(17)15-10-16-13-5-19-10/h5-7H,3-4H2,1-2H3,(H2,12,14,18)(H,15,16,17)/t7-/m0/s1
InChIKeyNRHBDSNTJBSOGY-ZETCQYMHSA-N
MW305.79 g/mol
LogP1.04
Rot. Bonds6

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

(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 13037972) has the molecular formula C10H16ClN5O2S and a molecular weight of 305.79 g/mol. Its IUPAC name is (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID13037972
Molecular FormulaC10H16ClN5O2S
Molecular Weight305.79 g/mol
Exact Mass305.07
IUPAC Name(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1
InChIInChI=1S/C10H16ClN5O2S/c1-6(2)7(14-9(18)12-4-3-11)8(17)15-10-16-13-5-19-10/h5-7H,3-4H2,1-2H3,(H2,12,14,18)(H,15,16,17)/t7-/m0/s1
InChIKeyNRHBDSNTJBSOGY-ZETCQYMHSA-N
XLogP1.04
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 13037972) is (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide is CC(C)[C@H](NC(=O)NCCCl)C(=O)Nc1nncs1.
What is the InChIKey of (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is NRHBDSNTJBSOGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16ClN5O2S/c1-6(2)7(14-9(18)12-4-3-11)8(17)15-10-16-13-5-19-10/h5-7H,3-4H2,1-2H3,(H2,12,14,18)(H,15,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 305.79 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloroethylcarbamoylamino)-3-methyl-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 13037972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).