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

C22H17N5O3S — CID 135995825

IUPAC6-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
SMILESO=c1[nH]c(=O)c(C2=Nc3ccccc3N[C@H](c3cn[nH]c3-c3ccccc3)C2)c(O)s1
InChIInChI=1S/C22H17N5O3S/c28-20-18(21(29)31-22(30)26-20)17-10-16(24-14-8-4-5-9-15(14)25-17)13-11-23-27-19(13)12-6-2-1-3-7-12/h1-9,11,16,24,29H,10H2,(H,23,27)(H,26,28,30)/t16-/m0/s1
InChIKeyXHOPYMVNRPCJIF-INIZCTEOSA-N
MW431.48 g/mol
LogP3.57
Rot. Bonds3

About 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

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 (PubChem CID 135995825) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID135995825
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name6-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
SMILESO=c1[nH]c(=O)c(C2=Nc3ccccc3N[C@H](c3cn[nH]c3-c3ccccc3)C2)c(O)s1
InChIInChI=1S/C22H17N5O3S/c28-20-18(21(29)31-22(30)26-20)17-10-16(24-14-8-4-5-9-15(14)25-17)13-11-23-27-19(13)12-6-2-1-3-7-12/h1-9,11,16,24,29H,10H2,(H,23,27)(H,26,28,30)/t16-/m0/s1
InChIKeyXHOPYMVNRPCJIF-INIZCTEOSA-N
XLogP3.57
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(=O)c(C2=Nc3ccccc3N[C@H](c3cn[nH]c3-c3ccccc3)C2)c(O)s1.
What is the InChIKey of 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?
The InChIKey is XHOPYMVNRPCJIF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17N5O3S/c28-20-18(21(29)31-22(30)26-20)17-10-16(24-14-8-4-5-9-15(14)25-17)13-11-23-27-19(13)12-6-2-1-3-7-12/h1-9,11,16,24,29H,10H2,(H,23,27)(H,26,28,30)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135995825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).