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

C15H20N2OS — CID 115311105

IUPAC(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1(C(=O)N2CCCNc3ccccc32)CCCS1
InChIInChI=1S/C15H20N2OS/c1-15(8-4-11-19-15)14(18)17-10-5-9-16-12-6-2-3-7-13(12)17/h2-3,6-7,16H,4-5,8-11H2,1H3
InChIKeyUAEYUHCSNNGFMA-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.12
Rot. Bonds1

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

(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311105) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311105
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCC1(C(=O)N2CCCNc3ccccc32)CCCS1
InChIInChI=1S/C15H20N2OS/c1-15(8-4-11-19-15)14(18)17-10-5-9-16-12-6-2-3-7-13(12)17/h2-3,6-7,16H,4-5,8-11H2,1H3
InChIKeyUAEYUHCSNNGFMA-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
[(4Z)-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 81452504
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-methylthiolan-2-yl)methanone
CID 81456783
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
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
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
CID 115311242
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 104517918
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250

Frequently Asked Questions

What is the IUPAC name of (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311105) is (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CC1(C(=O)N2CCCNc3ccccc32)CCCS1.
What is the InChIKey of (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is UAEYUHCSNNGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(8-4-11-19-15)14(18)17-10-5-9-16-12-6-2-3-7-13(12)17/h2-3,6-7,16H,4-5,8-11H2,1H3.
What are the key properties of (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 276.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).