N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C14H18N4OS2 — CID 664935

IUPACN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C14H18N4OS2/c1-4-5-12(19)15-13-16-17-14(21-13)20-11-8-6-10(7-9-11)18(2)3/h6-9H,4-5H2,1-3H3,(H,15,16,19)
InChIKeyOTPXMEDQNCWPQX-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.49
Rot. Bonds6

About N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 664935) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID664935
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C14H18N4OS2/c1-4-5-12(19)15-13-16-17-14(21-13)20-11-8-6-10(7-9-11)18(2)3/h6-9H,4-5H2,1-3H3,(H,15,16,19)
InChIKeyOTPXMEDQNCWPQX-UHFFFAOYSA-N
XLogP3.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 664935) is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is OTPXMEDQNCWPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-4-5-12(19)15-13-16-17-14(21-13)20-11-8-6-10(7-9-11)18(2)3/h6-9H,4-5H2,1-3H3,(H,15,16,19).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 322.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 664935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).