N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

C21H31N5O2S2 — CID 20892978

IUPACN-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCCSC4CCCCC4)CC3)sc2n1
InChIInChI=1S/C21H31N5O2S2/c1-15-14-18(27)26-20(23-15)30-21(24-26)25-11-8-16(9-12-25)19(28)22-10-5-13-29-17-6-3-2-4-7-17/h14,16-17H,2-13H2,1H3,(H,22,28)
InChIKeyBRQLTLOWVCNFHQ-UHFFFAOYSA-N
MW449.65 g/mol
LogP3.25
Rot. Bonds7

About N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20892978) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20892978
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCCSC4CCCCC4)CC3)sc2n1
InChIInChI=1S/C21H31N5O2S2/c1-15-14-18(27)26-20(23-15)30-21(24-26)25-11-8-16(9-12-25)19(28)22-10-5-13-29-17-6-3-2-4-7-17/h14,16-17H,2-13H2,1H3,(H,22,28)
InChIKeyBRQLTLOWVCNFHQ-UHFFFAOYSA-N
XLogP3.25
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20892978) is N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NCCCSC4CCCCC4)CC3)sc2n1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is BRQLTLOWVCNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-15-14-18(27)26-20(23-15)30-21(24-26)25-11-8-16(9-12-25)19(28)22-10-5-13-29-17-6-3-2-4-7-17/h14,16-17H,2-13H2,1H3,(H,22,28).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 449.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).