2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine

C14H18N6OS — CID 15729218

IUPAC2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cs1
InChIInChI=1S/C14H18N6OS/c15-13(16)19-14-18-11(8-22-14)9-6-10(17-7-9)12(21)20-4-2-1-3-5-20/h6-8,17H,1-5H2,(H4,15,16,18,19)
InChIKeyIBXZQJXKLIBPKA-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.67
Rot. Bonds3

About 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine

2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine (PubChem CID 15729218) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine
PubChem CID15729218
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cs1
InChIInChI=1S/C14H18N6OS/c15-13(16)19-14-18-11(8-22-14)9-6-10(17-7-9)12(21)20-4-2-1-3-5-20/h6-8,17H,1-5H2,(H4,15,16,18,19)
InChIKeyIBXZQJXKLIBPKA-UHFFFAOYSA-N
XLogP1.67
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine (CID 15729218) is 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cs1.
What is the InChIKey of 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is IBXZQJXKLIBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c15-13(16)19-14-18-11(8-22-14)9-6-10(17-7-9)12(21)20-4-2-1-3-5-20/h6-8,17H,1-5H2,(H4,15,16,18,19).
What are the key properties of 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine?
2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 318.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 15729218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).