N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C13H18N4O2S2 — CID 24630415

IUPACN-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(SC2CCCCNC2=O)s1)C1CC1
InChIInChI=1S/C13H18N4O2S2/c1-8(18)17(9-5-6-9)12-15-16-13(21-12)20-10-4-2-3-7-14-11(10)19/h9-10H,2-7H2,1H3,(H,14,19)
InChIKeyDZCHGGJQFDYKSZ-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.81
Rot. Bonds4

About N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 24630415) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID24630415
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(c1nnc(SC2CCCCNC2=O)s1)C1CC1
InChIInChI=1S/C13H18N4O2S2/c1-8(18)17(9-5-6-9)12-15-16-13(21-12)20-10-4-2-3-7-14-11(10)19/h9-10H,2-7H2,1H3,(H,14,19)
InChIKeyDZCHGGJQFDYKSZ-UHFFFAOYSA-N
XLogP1.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.81
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-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 24630415) is N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(c1nnc(SC2CCCCNC2=O)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DZCHGGJQFDYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-8(18)17(9-5-6-9)12-15-16-13(21-12)20-10-4-2-3-7-14-11(10)19/h9-10H,2-7H2,1H3,(H,14,19).
What are the key properties of N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 24630415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).