1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C18H17N5OS — CID 1081023

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H17N5OS/c1-22-18(19-20-21-22)25-12-17(24)23-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)23/h2-9H,10-12H2,1H3
InChIKeyXPBZHWYHJQPPPP-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.77
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 1081023) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID1081023
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H17N5OS/c1-22-18(19-20-21-22)25-12-17(24)23-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)23/h2-9H,10-12H2,1H3
InChIKeyXPBZHWYHJQPPPP-UHFFFAOYSA-N
XLogP2.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
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1-(2,3-Dihydroindol-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
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N-(3-Acetylamino-phenyl)-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
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CID 1250302
N-(2-benzylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2086004
N-(2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2368202
2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 3212967
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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 1081023) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is XPBZHWYHJQPPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-22-18(19-20-21-22)25-12-17(24)23-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)23/h2-9H,10-12H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 351.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1081023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).