N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C16H18N4O2S2 — CID 1470600

IUPACN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1C
InChIInChI=1S/C16H18N4O2S2/c1-9-3-6-12(7-10(9)2)17-13(21)8-23-16-20-19-15(24-16)18-14(22)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyRLPBDNAYOOXCCM-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.23
Rot. Bonds6

About N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 1470600) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID1470600
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1C
InChIInChI=1S/C16H18N4O2S2/c1-9-3-6-12(7-10(9)2)17-13(21)8-23-16-20-19-15(24-16)18-14(22)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,17,21)(H,18,19,22)
InChIKeyRLPBDNAYOOXCCM-UHFFFAOYSA-N
XLogP3.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 1470600) is N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)cc1C.
What is the InChIKey of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is RLPBDNAYOOXCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-9-3-6-12(7-10(9)2)17-13(21)8-23-16-20-19-15(24-16)18-14(22)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 362.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 1470600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).