N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide

C12H15FN6O2S2 — CID 166398942

IUPACN-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC[C@H](F)CNC(=O)c1snnc1C
InChIInChI=1S/C12H15FN6O2S2/c1-6-9(22-18-16-6)11(20)14-4-3-8(13)5-15-12(21)10-7(2)17-19-23-10/h8H,3-5H2,1-2H3,(H,14,20)(H,15,21)/t8-/m0/s1
InChIKeyLDBSMUTYIOLNOM-QMMMGPOBSA-N
MW358.42 g/mol
LogP0.89
Rot. Bonds7

About N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide

N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 166398942) has the molecular formula C12H15FN6O2S2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide
PubChem CID166398942
Molecular FormulaC12H15FN6O2S2
Molecular Weight358.42 g/mol
Exact Mass358.07
IUPAC NameN-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC[C@H](F)CNC(=O)c1snnc1C
InChIInChI=1S/C12H15FN6O2S2/c1-6-9(22-18-16-6)11(20)14-4-3-8(13)5-15-12(21)10-7(2)17-19-23-10/h8H,3-5H2,1-2H3,(H,14,20)(H,15,21)/t8-/m0/s1
InChIKeyLDBSMUTYIOLNOM-QMMMGPOBSA-N
XLogP0.89
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide (CID 166398942) is N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCC[C@H](F)CNC(=O)c1snnc1C.
What is the InChIKey of N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is LDBSMUTYIOLNOM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN6O2S2/c1-6-9(22-18-16-6)11(20)14-4-3-8(13)5-15-12(21)10-7(2)17-19-23-10/h8H,3-5H2,1-2H3,(H,14,20)(H,15,21)/t8-/m0/s1.
What are the key properties of N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide?
N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-fluoro-4-[(4-methylthiadiazole-5-carbonyl)amino]butyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 166398942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).