N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide

C12H14N4O2S2 — CID 29370022

IUPACN-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nncs1
InChIInChI=1S/C12H14N4O2S2/c1-7(2)9(11(18)15-12-16-13-6-20-12)14-10(17)8-4-3-5-19-8/h3-7,9H,1-2H3,(H,14,17)(H,15,16,18)/t9-/m0/s1
InChIKeyBOOCGYQJICPSDC-VIFPVBQESA-N
MW310.40 g/mol
LogP1.99
Rot. Bonds5

About N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide (PubChem CID 29370022) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide
PubChem CID29370022
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nncs1
InChIInChI=1S/C12H14N4O2S2/c1-7(2)9(11(18)15-12-16-13-6-20-12)14-10(17)8-4-3-5-19-8/h3-7,9H,1-2H3,(H,14,17)(H,15,16,18)/t9-/m0/s1
InChIKeyBOOCGYQJICPSDC-VIFPVBQESA-N
XLogP1.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide (CID 29370022) is N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nncs1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is BOOCGYQJICPSDC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-7(2)9(11(18)15-12-16-13-6-20-12)14-10(17)8-4-3-5-19-8/h3-7,9H,1-2H3,(H,14,17)(H,15,16,18)/t9-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 29370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).