ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C15H21N5O4S2 — CID 55869100

IUPACethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C15H21N5O4S2/c1-2-24-14(23)16-13-17-18-15(26-13)25-9-11(21)19-5-7-20(8-6-19)12(22)10-3-4-10/h10H,2-9H2,1H3,(H,16,17,23)
InChIKeyYFTALUIBHFIMET-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.28
Rot. Bonds6

About ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55869100) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55869100
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC Nameethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C15H21N5O4S2/c1-2-24-14(23)16-13-17-18-15(26-13)25-9-11(21)19-5-7-20(8-6-19)12(22)10-3-4-10/h10H,2-9H2,1H3,(H,16,17,23)
InChIKeyYFTALUIBHFIMET-UHFFFAOYSA-N
XLogP1.28
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
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

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55846603
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1084779
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 171989597
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55843768
ethyl N-[5-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640058
1-(4-methylpiperidin-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 32614506
ethyl N-[5-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640057
ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602524
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43008061
2-ethoxy-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096108

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55869100) is ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1.
What is the InChIKey of ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is YFTALUIBHFIMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c1-2-24-14(23)16-13-17-18-15(26-13)25-9-11(21)19-5-7-20(8-6-19)12(22)10-3-4-10/h10H,2-9H2,1H3,(H,16,17,23).
What are the key properties of ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55869100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).