4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

C23H26N4O2S — CID 59829100

IUPAC4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(c1nc(C)c(C)s1)[C@H](C)C2
InChIInChI=1S/C23H26N4O2S/c1-13-10-17-11-20(28-4)21(29-5)12-19(17)22(16-6-8-18(24)9-7-16)26-27(13)23-25-14(2)15(3)30-23/h6-9,11-13H,10,24H2,1-5H3/t13-/m1/s1
InChIKeyOHAKUAXUFGSXDN-CYBMUJFWSA-N
MW422.55 g/mol
LogP4.56
Rot. Bonds4

About 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (PubChem CID 59829100) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.

Molecular Properties

Compound Name4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
PubChem CID59829100
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(c1nc(C)c(C)s1)[C@H](C)C2
InChIInChI=1S/C23H26N4O2S/c1-13-10-17-11-20(28-4)21(29-5)12-19(17)22(16-6-8-18(24)9-7-16)26-27(13)23-25-14(2)15(3)30-23/h6-9,11-13H,10,24H2,1-5H3/t13-/m1/s1
InChIKeyOHAKUAXUFGSXDN-CYBMUJFWSA-N
XLogP4.56
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The IUPAC name of 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (CID 59829100) is 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.
What is the SMILES notation for 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The canonical SMILES for 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(c1nc(C)c(C)s1)[C@H](C)C2.
What is the InChIKey of 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The InChIKey is OHAKUAXUFGSXDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-13-10-17-11-20(28-4)21(29-5)12-19(17)22(16-6-8-18(24)9-7-16)26-27(13)23-25-14(2)15(3)30-23/h6-9,11-13H,10,24H2,1-5H3/t13-/m1/s1.
What are the key properties of 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline has a molecular weight of 422.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is sourced from PubChem (CID 59829100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).