N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C14H14N4O4S2 — CID 7191117

IUPACN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H14N4O4S2/c1-2-11(19)16-13-17-18-14(24-13)23-6-12(20)15-8-3-4-9-10(5-8)22-7-21-9/h3-5H,2,6-7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyVGCMYSNVCZLJNX-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.35
Rot. Bonds6

About N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 7191117) has the molecular formula C14H14N4O4S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID7191117
Molecular FormulaC14H14N4O4S2
Molecular Weight366.42 g/mol
Exact Mass366.05
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H14N4O4S2/c1-2-11(19)16-13-17-18-14(24-13)23-6-12(20)15-8-3-4-9-10(5-8)22-7-21-9/h3-5H,2,6-7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyVGCMYSNVCZLJNX-UHFFFAOYSA-N
XLogP2.35
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2049754
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
N-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-Benzo[1,3]dioxol-5-yl-2-(5-ethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 1080104
N-Benzo[1,3]dioxol-5-yl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452350
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2059964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617405
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 7191206

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 7191117) is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is VGCMYSNVCZLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S2/c1-2-11(19)16-13-17-18-14(24-13)23-6-12(20)15-8-3-4-9-10(5-8)22-7-21-9/h3-5H,2,6-7H2,1H3,(H,15,20)(H,16,17,19).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 366.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 7191117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).