N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide

C15H25N5O2S2 — CID 167939376

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
SMILESCCSc1nnc(NC(=O)N2CCCC(CNC(=O)C(C)C)C2)s1
InChIInChI=1S/C15H25N5O2S2/c1-4-23-15-19-18-13(24-15)17-14(22)20-7-5-6-11(9-20)8-16-12(21)10(2)3/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,22)
InChIKeyWYRYUGPAIFFBHC-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.67
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide (PubChem CID 167939376) has the molecular formula C15H25N5O2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
PubChem CID167939376
Molecular FormulaC15H25N5O2S2
Molecular Weight371.53 g/mol
Exact Mass371.14
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
SMILESCCSc1nnc(NC(=O)N2CCCC(CNC(=O)C(C)C)C2)s1
InChIInChI=1S/C15H25N5O2S2/c1-4-23-15-19-18-13(24-15)17-14(22)20-7-5-6-11(9-20)8-16-12(21)10(2)3/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,22)
InChIKeyWYRYUGPAIFFBHC-UHFFFAOYSA-N
XLogP2.67
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
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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Related Compounds

3-[(carbamoylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 47263455
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
N-(3,4-dimethylphenyl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 71840458
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 71933169
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride
CID 119761592
N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 91831492
(3R)-1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 124750108

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide (CID 167939376) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide is CCSc1nnc(NC(=O)N2CCCC(CNC(=O)C(C)C)C2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
The InChIKey is WYRYUGPAIFFBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S2/c1-4-23-15-19-18-13(24-15)17-14(22)20-7-5-6-11(9-20)8-16-12(21)10(2)3/h10-11H,4-9H2,1-3H3,(H,16,21)(H,17,18,22).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 167939376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).