5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H21FN4OS — CID 97083604

IUPAC5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(C2CC2)[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C22H21FN4OS/c23-15-6-8-16(9-7-15)24-21(28)22-26-25-20(29-22)13-27(17-10-11-17)19-12-5-14-3-1-2-4-18(14)19/h1-4,6-9,17,19H,5,10-13H2,(H,24,28)/t19-/m1/s1
InChIKeyNEMYMRZSECLTDU-LJQANCHMSA-N
MW408.50 g/mol
LogP4.58
Rot. Bonds6

About 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 97083604) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID97083604
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN(C2CC2)[C@@H]2CCc3ccccc32)s1
InChIInChI=1S/C22H21FN4OS/c23-15-6-8-16(9-7-15)24-21(28)22-26-25-20(29-22)13-27(17-10-11-17)19-12-5-14-3-1-2-4-18(14)19/h1-4,6-9,17,19H,5,10-13H2,(H,24,28)/t19-/m1/s1
InChIKeyNEMYMRZSECLTDU-LJQANCHMSA-N
XLogP4.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 97063562
5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776602
5-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97189418
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 60524410
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55840392
5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 34983290
2-[[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 36679237
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
N-(4-fluorophenyl)-5-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100251

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 97083604) is 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CN(C2CC2)[C@@H]2CCc3ccccc32)s1.
What is the InChIKey of 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NEMYMRZSECLTDU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN4OS/c23-15-6-8-16(9-7-15)24-21(28)22-26-25-20(29-22)13-27(17-10-11-17)19-12-5-14-3-1-2-4-18(14)19/h1-4,6-9,17,19H,5,10-13H2,(H,24,28)/t19-/m1/s1.
What are the key properties of 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 97083604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).