N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

C17H28N4O3S — CID 125159816

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCc1ncn(CCNC(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C
InChIInChI=1S/C17H28N4O3S/c1-13-14(2)21(12-19-13)9-6-18-17(22)15-3-7-20(8-4-15)16-5-10-25(23,24)11-16/h12,15-16H,3-11H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyUMTDTRHWDOPDSN-MRXNPFEDSA-N
MW368.50 g/mol
LogP0.52
Rot. Bonds5

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (PubChem CID 125159816) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
PubChem CID125159816
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCc1ncn(CCNC(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C
InChIInChI=1S/C17H28N4O3S/c1-13-14(2)21(12-19-13)9-6-18-17(22)15-3-7-20(8-4-15)16-5-10-25(23,24)11-16/h12,15-16H,3-11H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyUMTDTRHWDOPDSN-MRXNPFEDSA-N
XLogP0.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (CID 125159816) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is Cc1ncn(CCNC(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The InChIKey is UMTDTRHWDOPDSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13-14(2)21(12-19-13)9-6-18-17(22)15-3-7-20(8-4-15)16-5-10-25(23,24)11-16/h12,15-16H,3-11H2,1-2H3,(H,18,22)/t16-/m1/s1.
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 125159816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).