6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione

C17H15N5O3S — CID 135995763

IUPAC6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione
SMILESCn1cc([C@H]2CC(c3c(O)sc(=O)[nH]c3=O)=Nc3ccccc3N2)cn1
InChIInChI=1S/C17H15N5O3S/c1-22-8-9(7-18-22)12-6-13(14-15(23)21-17(25)26-16(14)24)20-11-5-3-2-4-10(11)19-12/h2-5,7-8,12,19,24H,6H2,1H3,(H,21,23,25)/t12-/m1/s1
InChIKeyZCINCNAOIAWNPF-GFCCVEGCSA-N
MW369.41 g/mol
LogP1.91
Rot. Bonds2

About 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione

6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione (PubChem CID 135995763) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione
PubChem CID135995763
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione
SMILESCn1cc([C@H]2CC(c3c(O)sc(=O)[nH]c3=O)=Nc3ccccc3N2)cn1
InChIInChI=1S/C17H15N5O3S/c1-22-8-9(7-18-22)12-6-13(14-15(23)21-17(25)26-16(14)24)20-11-5-3-2-4-10(11)19-12/h2-5,7-8,12,19,24H,6H2,1H3,(H,21,23,25)/t12-/m1/s1
InChIKeyZCINCNAOIAWNPF-GFCCVEGCSA-N
XLogP1.91
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-hydroxy-5-[(2S)-2-(5-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione
CID 135995825
(2R)-2-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
CID 95241931
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
4-hydroxy-6-methyl-3-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688451
3-[(2R)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-1-methylquinolin-2-one
CID 136829145
3-hydroxy-2-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]inden-1-one
CID 163155265
2-phenyl-4-thiophen-2-yl-2,3-dihydro-1H-1,5-benzodiazepine
CID 13085167
3-[(2S)-2-(1-ethyl-3-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 136792266
2-[2-[4-(diethylamino)phenyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-3-hydroxyinden-1-one
CID 163139683
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one
CID 135896770

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione (CID 135995763) is 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione is Cn1cc([C@H]2CC(c3c(O)sc(=O)[nH]c3=O)=Nc3ccccc3N2)cn1.
What is the InChIKey of 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione?
The InChIKey is ZCINCNAOIAWNPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-22-8-9(7-18-22)12-6-13(14-15(23)21-17(25)26-16(14)24)20-11-5-3-2-4-10(11)19-12/h2-5,7-8,12,19,24H,6H2,1H3,(H,21,23,25)/t12-/m1/s1.
What are the key properties of 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione?
6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione has a molecular weight of 369.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2R)-2-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazine-2,4-dione is sourced from PubChem (CID 135995763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).