2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine

C13H18N4S — CID 61418378

IUPAC2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(CN3CCCSCC3)[nH]c2c1
InChIInChI=1S/C13H18N4S/c14-10-2-3-11-12(8-10)16-13(15-11)9-17-4-1-6-18-7-5-17/h2-3,8H,1,4-7,9,14H2,(H,15,16)
InChIKeyOGAGUAYZNWVCJE-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.08
Rot. Bonds2

About 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine

2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine (PubChem CID 61418378) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine
PubChem CID61418378
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(CN3CCCSCC3)[nH]c2c1
InChIInChI=1S/C13H18N4S/c14-10-2-3-11-12(8-10)16-13(15-11)9-17-4-1-6-18-7-5-17/h2-3,8H,1,4-7,9,14H2,(H,15,16)
InChIKeyOGAGUAYZNWVCJE-UHFFFAOYSA-N
XLogP2.08
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
CID 65283216
2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-amine;hydrochloride
CID 11948880
2-[(3-methoxypiperidin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 102956438
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3H-benzimidazol-5-amine
CID 66393782
2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
CID 93391422
2-[(3,5-dimethylpiperidin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 43375659
2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-3H-benzimidazol-5-amine
CID 102742944
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 114461907
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
CID 79165590
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
1-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]piperidin-3-ol
CID 43575336

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine (CID 61418378) is 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(CN3CCCSCC3)[nH]c2c1.
What is the InChIKey of 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine?
The InChIKey is OGAGUAYZNWVCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c14-10-2-3-11-12(8-10)16-13(15-11)9-17-4-1-6-18-7-5-17/h2-3,8H,1,4-7,9,14H2,(H,15,16).
What are the key properties of 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine?
2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine has a molecular weight of 262.38 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61418378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).