2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole

C14H17N3S — CID 63100735

IUPAC2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole
SMILESCc1nc(CN2CCNCc3ccccc32)cs1
InChIInChI=1S/C14H17N3S/c1-11-16-13(10-18-11)9-17-7-6-15-8-12-4-2-3-5-14(12)17/h2-5,10,15H,6-9H2,1H3
InChIKeySWKGQOVSHAFSIB-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.56
Rot. Bonds2

About 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole

2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole (PubChem CID 63100735) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole
PubChem CID63100735
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole
SMILESCc1nc(CN2CCNCc3ccccc32)cs1
InChIInChI=1S/C14H17N3S/c1-11-16-13(10-18-11)9-17-7-6-15-8-12-4-2-3-5-14(12)17/h2-5,10,15H,6-9H2,1H3
InChIKeySWKGQOVSHAFSIB-UHFFFAOYSA-N
XLogP2.56
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63985916
1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115741374
1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101230
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-1,3-thiazole
CID 157011120
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
CID 63101468
5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
CID 63100613
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106865555
5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119921123

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole (CID 63100735) is 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole is Cc1nc(CN2CCNCc3ccccc32)cs1.
What is the InChIKey of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole?
The InChIKey is SWKGQOVSHAFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-11-16-13(10-18-11)9-17-7-6-15-8-12-4-2-3-5-14(12)17/h2-5,10,15H,6-9H2,1H3.
What are the key properties of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole?
2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole has a molecular weight of 259.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 63100735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).