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

C12H12N4OS — CID 113284123

IUPAC1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCCNc2ccccc21
InChIInChI=1S/C12H12N4OS/c17-12(10-8-14-18-15-10)16-7-3-6-13-9-4-1-2-5-11(9)16/h1-2,4-5,8,13H,3,6-7H2
InChIKeyPUGXDUIDWIWJGC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.00
Rot. Bonds1

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

1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 113284123) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
PubChem CID113284123
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCCNc2ccccc21
InChIInChI=1S/C12H12N4OS/c17-12(10-8-14-18-15-10)16-7-3-6-13-9-4-1-2-5-11(9)16/h1-2,4-5,8,13H,3,6-7H2
InChIKeyPUGXDUIDWIWJGC-UHFFFAOYSA-N
XLogP2.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
1-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-3,4-dihydro-1,5-benzodiazepin-2-one
CID 75512162
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250
(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311120
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone (CID 113284123) is 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone is O=C(c1cnsn1)N1CCCNc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is PUGXDUIDWIWJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-12(10-8-14-18-15-10)16-7-3-6-13-9-4-1-2-5-11(9)16/h1-2,4-5,8,13H,3,6-7H2.
What are the key properties of 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone?
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 260.32 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 113284123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).