1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine

C15H18ClN4S+ — CID 2304116

IUPAC1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine
SMILESClc1ccc(-c2csc(NNC3=[NH+]CCCCC3)n2)cc1
InChIInChI=1S/C15H17ClN4S/c16-12-7-5-11(6-8-12)13-10-21-15(18-13)20-19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,19)(H,18,20)/p+1
InChIKeyNWCXGLKPKIACKU-UHFFFAOYSA-O
MW321.86 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine (PubChem CID 2304116) has the molecular formula C15H18ClN4S+ and a molecular weight of 321.86 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine
PubChem CID2304116
Molecular FormulaC15H18ClN4S+
Molecular Weight321.86 g/mol
Exact Mass321.09
IUPAC Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine
SMILESClc1ccc(-c2csc(NNC3=[NH+]CCCCC3)n2)cc1
InChIInChI=1S/C15H17ClN4S/c16-12-7-5-11(6-8-12)13-10-21-15(18-13)20-19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,19)(H,18,20)/p+1
InChIKeyNWCXGLKPKIACKU-UHFFFAOYSA-O
XLogP2.43
TPSA50.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine (CID 2304116) is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine is Clc1ccc(-c2csc(NNC3=[NH+]CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine?
The InChIKey is NWCXGLKPKIACKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17ClN4S/c16-12-7-5-11(6-8-12)13-10-21-15(18-13)20-19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,19)(H,18,20)/p+1.
What are the key properties of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine?
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine has a molecular weight of 321.86 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine is sourced from PubChem (CID 2304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).