N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide

C13H13N5OS — CID 95738660

IUPACN-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide
SMILESCC(=O)N[C@@H](C#N)c1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)16-13-18-17-12(20-13)11(7-14)15-9(2)19/h3-6,11H,1-2H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyZJYRASBBYOOAFM-NSHDSACASA-N
MW287.35 g/mol
LogP2.29
Rot. Bonds4

About N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide

N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide (PubChem CID 95738660) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide
PubChem CID95738660
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide
SMILESCC(=O)N[C@@H](C#N)c1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)16-13-18-17-12(20-13)11(7-14)15-9(2)19/h3-6,11H,1-2H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyZJYRASBBYOOAFM-NSHDSACASA-N
XLogP2.29
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide?
The IUPAC name of N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide (CID 95738660) is N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide is CC(=O)N[C@@H](C#N)c1nnc(Nc2ccc(C)cc2)s1.
What is the InChIKey of N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide?
The InChIKey is ZJYRASBBYOOAFM-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-3-5-10(6-4-8)16-13-18-17-12(20-13)11(7-14)15-9(2)19/h3-6,11H,1-2H3,(H,15,19)(H,16,18)/t11-/m0/s1.
What are the key properties of N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide?
N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide has a molecular weight of 287.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 95738660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).