formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

C15H23N5O3S — CID 87539567

IUPACformic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCCC2C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C14H21N5OS.CH2O2/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19;2-1-3/h9H,1-8H2,(H4,15,16,17,18);1H,(H,2,3)
InChIKeyUSHJZFUJKVHZCC-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.18
Rot. Bonds2

About formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (PubChem CID 87539567) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Nameformic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
PubChem CID87539567
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Nameformic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCCC2C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C14H21N5OS.CH2O2/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19;2-1-3/h9H,1-8H2,(H4,15,16,17,18);1H,(H,2,3)
InChIKeyUSHJZFUJKVHZCC-UHFFFAOYSA-N
XLogP1.18
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (CID 87539567) is formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2c(s1)CCCC2C(=O)N1CCCCC1.O=CO.
What is the InChIKey of formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is USHJZFUJKVHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS.CH2O2/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19;2-1-3/h9H,1-8H2,(H4,15,16,17,18);1H,(H,2,3).
What are the key properties of formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 353.45 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 87539567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).