N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide

C15H20N6O2S2 — CID 91833509

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide
SMILESCCSc1nnc(NC(=O)CN2CCN(C(=O)c3ccc[nH]3)CC2)s1
InChIInChI=1S/C15H20N6O2S2/c1-2-24-15-19-18-14(25-15)17-12(22)10-20-6-8-21(9-7-20)13(23)11-4-3-5-16-11/h3-5,16H,2,6-10H2,1H3,(H,17,18,22)
InChIKeyUWRARQABDGPHGX-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.37
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 91833509) has the molecular formula C15H20N6O2S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID91833509
Molecular FormulaC15H20N6O2S2
Molecular Weight380.50 g/mol
Exact Mass380.11
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide
SMILESCCSc1nnc(NC(=O)CN2CCN(C(=O)c3ccc[nH]3)CC2)s1
InChIInChI=1S/C15H20N6O2S2/c1-2-24-15-19-18-14(25-15)17-12(22)10-20-6-8-21(9-7-20)13(23)11-4-3-5-16-11/h3-5,16H,2,6-10H2,1H3,(H,17,18,22)
InChIKeyUWRARQABDGPHGX-UHFFFAOYSA-N
XLogP1.37
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
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(3R)-1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide (CID 91833509) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide is CCSc1nnc(NC(=O)CN2CCN(C(=O)c3ccc[nH]3)CC2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is UWRARQABDGPHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S2/c1-2-24-15-19-18-14(25-15)17-12(22)10-20-6-8-21(9-7-20)13(23)11-4-3-5-16-11/h3-5,16H,2,6-10H2,1H3,(H,17,18,22).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 91833509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).