4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide

C20H23N7O3S — CID 47050894

IUPAC4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c1
InChIInChI=1S/C20H23N7O3S/c1-13-11-17(14(2)30-13)18(28)25-7-9-26(10-8-25)19(29)21-15-5-4-6-16(12-15)27-20(31-3)22-23-24-27/h4-6,11-12H,7-10H2,1-3H3,(H,21,29)
InChIKeyLJNOAXJGTFKNOG-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.58
Rot. Bonds4

About 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide

4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 47050894) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID47050894
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c1
InChIInChI=1S/C20H23N7O3S/c1-13-11-17(14(2)30-13)18(28)25-7-9-26(10-8-25)19(29)21-15-5-4-6-16(12-15)27-20(31-3)22-23-24-27/h4-6,11-12H,7-10H2,1-3H3,(H,21,29)
InChIKeyLJNOAXJGTFKNOG-UHFFFAOYSA-N
XLogP2.58
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-morpholin-4-ylsulfonylpiperazine-1-carboxamide
CID 55697524
4-(2,5-dimethylfuran-3-carbonyl)-N-phenylpiperazine-1-carboxamide
CID 51276164
4-benzamido-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 47033942
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 55697525
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
N-[3-(5-methyltetrazol-1-yl)phenyl]-4-morpholin-4-ylsulfonylpiperazine-1-carboxamide
CID 55698120
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
4-fluoro-2-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55966320
5-bromo-2-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39126999
2-bromo-5-methoxy-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39127304
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide
CID 134034450

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide (CID 47050894) is 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide is CSc1nnnn1-c1cccc(NC(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is LJNOAXJGTFKNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-13-11-17(14(2)30-13)18(28)25-7-9-26(10-8-25)19(29)21-15-5-4-6-16(12-15)27-20(31-3)22-23-24-27/h4-6,11-12H,7-10H2,1-3H3,(H,21,29).
What are the key properties of 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide?
4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 47050894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).