5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H25FN4OS — CID 25470917

IUPAC5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN[C@H](c3ccc(F)cc3)C(C)C)s2)cc1
InChIInChI=1S/C22H25FN4OS/c1-14(2)20(17-8-10-18(23)11-9-17)24-13-19-26-27-22(29-19)21(28)25-12-16-6-4-15(3)5-7-16/h4-11,14,20,24H,12-13H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyDJNMKFWXWBXPHY-FQEVSTJZSA-N
MW412.53 g/mol
LogP4.40
Rot. Bonds8

About 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 25470917) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID25470917
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN[C@H](c3ccc(F)cc3)C(C)C)s2)cc1
InChIInChI=1S/C22H25FN4OS/c1-14(2)20(17-8-10-18(23)11-9-17)24-13-19-26-27-22(29-19)21(28)25-12-16-6-4-15(3)5-7-16/h4-11,14,20,24H,12-13H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyDJNMKFWXWBXPHY-FQEVSTJZSA-N
XLogP4.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 25470917) is 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN[C@H](c3ccc(F)cc3)C(C)C)s2)cc1.
What is the InChIKey of 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DJNMKFWXWBXPHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-14(2)20(17-8-10-18(23)11-9-17)24-13-19-26-27-22(29-19)21(28)25-12-16-6-4-15(3)5-7-16/h4-11,14,20,24H,12-13H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 25470917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).