1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone

C14H18N2OS — CID 115311242

IUPAC1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N2OS/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2
InChIKeyWPOIYWFYEAIRCQ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.59
Rot. Bonds1

About 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone

1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone (PubChem CID 115311242) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone.

Molecular Properties

Compound Name1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
PubChem CID115311242
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N2OS/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2
InChIKeyWPOIYWFYEAIRCQ-UHFFFAOYSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851976
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311105
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250
2-[1-(thiolane-3-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573955
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone?
The IUPAC name of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone (CID 115311242) is 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone.
What is the SMILES notation for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone?
The canonical SMILES for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone is O=C(C1CCSC1)N1CCCNc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone?
The InChIKey is WPOIYWFYEAIRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(11-6-9-18-10-11)16-8-3-7-15-12-4-1-2-5-13(12)16/h1-2,4-5,11,15H,3,6-10H2.
What are the key properties of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone?
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone has a molecular weight of 262.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone is sourced from PubChem (CID 115311242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).