N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H18N4O3S2 — CID 2501478

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H18N4O3S2/c1-9(2)16-14-18-19-15(24-14)23-8-13(20)17-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyKCQHZJOENFCIBN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.86
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2501478) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2501478
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H18N4O3S2/c1-9(2)16-14-18-19-15(24-14)23-8-13(20)17-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyKCQHZJOENFCIBN-UHFFFAOYSA-N
XLogP2.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2501478) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KCQHZJOENFCIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-9(2)16-14-18-19-15(24-14)23-8-13(20)17-10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)(H,17,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 366.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2501478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).