(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C21H24N2OS — CID 101375787

IUPAC(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](CSC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N2OS/c1-21(2,3)25-14-17-20(24)23(4)18-13-9-8-12-16(18)19(22-17)15-10-6-5-7-11-15/h5-13,17H,14H2,1-4H3/t17-/m1/s1
InChIKeyLMNQNAFDIBLYCE-QGZVFWFLSA-N
MW352.50 g/mol
LogP4.40
Rot. Bonds3

About (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 101375787) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID101375787
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](CSC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N2OS/c1-21(2,3)25-14-17-20(24)23(4)18-13-9-8-12-16(18)19(22-17)15-10-6-5-7-11-15/h5-13,17H,14H2,1-4H3/t17-/m1/s1
InChIKeyLMNQNAFDIBLYCE-QGZVFWFLSA-N
XLogP4.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 45358547
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide
CID 152568719
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
3-amino-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 10084267
tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate
CID 162560922
3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 22472904
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 101375787) is (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H](CSC(C)(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is LMNQNAFDIBLYCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-21(2,3)25-14-17-20(24)23(4)18-13-9-8-12-16(18)19(22-17)15-10-6-5-7-11-15/h5-13,17H,14H2,1-4H3/t17-/m1/s1.
What are the key properties of (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 352.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 101375787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).