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

C14H21N5OS — CID 58695901

IUPAC2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C14H21N5OS/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19/h9H,1-8H2,(H4,15,16,17,18)/t9-/m0/s1
InChIKeyQBAXFGDLEDRYCD-VIFPVBQESA-N
MW307.42 g/mol
LogP1.48
Rot. Bonds2

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

2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (PubChem CID 58695901) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
PubChem CID58695901
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C14H21N5OS/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19/h9H,1-8H2,(H4,15,16,17,18)/t9-/m0/s1
InChIKeyQBAXFGDLEDRYCD-VIFPVBQESA-N
XLogP1.48
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
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-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (CID 58695901) is 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCCCC1.
What is the InChIKey of 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is QBAXFGDLEDRYCD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N5OS/c15-13(16)18-14-17-11-9(5-4-6-10(11)21-14)12(20)19-7-2-1-3-8-19/h9H,1-8H2,(H4,15,16,17,18)/t9-/m0/s1.
What are the key properties of 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 307.42 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 58695901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).