N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide

C14H15N5OS — CID 95384546

IUPACN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C14H15N5OS/c1-9(2)12(20)17-11(8-15)13-18-19-14(21-13)16-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyACFIWGSIRIKAPY-NSHDSACASA-N
MW301.38 g/mol
LogP2.62
Rot. Bonds5

About N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide

N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide (PubChem CID 95384546) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide
PubChem CID95384546
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC NameN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C14H15N5OS/c1-9(2)12(20)17-11(8-15)13-18-19-14(21-13)16-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyACFIWGSIRIKAPY-NSHDSACASA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide?
The IUPAC name of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide (CID 95384546) is N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide?
The canonical SMILES for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1.
What is the InChIKey of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide?
The InChIKey is ACFIWGSIRIKAPY-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9(2)12(20)17-11(8-15)13-18-19-14(21-13)16-10-6-4-3-5-7-10/h3-7,9,11H,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1.
What are the key properties of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide?
N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide has a molecular weight of 301.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-cyanomethyl]-2-methylpropanamide is sourced from PubChem (CID 95384546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).