N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

C19H21N5O2S — CID 42113242

IUPACN-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cnsn2)cc1
InChIInChI=1S/C19H21N5O2S/c1-19(2)8-15(22-18(25)16-11-21-27-23-16)14-10-20-24(17(14)9-19)12-4-6-13(26-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyVNDFXULAHGLLOY-HNNXBMFYSA-N
MW383.48 g/mol
LogP3.18
Rot. Bonds4

About N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 42113242) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID42113242
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cnsn2)cc1
InChIInChI=1S/C19H21N5O2S/c1-19(2)8-15(22-18(25)16-11-21-27-23-16)14-10-20-24(17(14)9-19)12-4-6-13(26-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyVNDFXULAHGLLOY-HNNXBMFYSA-N
XLogP3.18
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide (CID 42113242) is N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide is COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cnsn2)cc1.
What is the InChIKey of N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is VNDFXULAHGLLOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-19(2)8-15(22-18(25)16-11-21-27-23-16)14-10-20-24(17(14)9-19)12-4-6-13(26-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide?
N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 42113242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).