N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide

C21H21BrFN5OS — CID 3606402

IUPACN-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H21BrFN5OS/c22-17-4-1-2-5-18(17)24-20(29)27-10-3-11-28(13-12-27)21-25-19(26-30-21)14-15-6-8-16(23)9-7-15/h1-2,4-9H,3,10-14H2,(H,24,29)
InChIKeyGRJPPRQLDHBYEA-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.77
Rot. Bonds4

About N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide

N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 3606402) has the molecular formula C21H21BrFN5OS and a molecular weight of 490.40 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID3606402
Molecular FormulaC21H21BrFN5OS
Molecular Weight490.40 g/mol
Exact Mass489.06
IUPAC NameN-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H21BrFN5OS/c22-17-4-1-2-5-18(17)24-20(29)27-10-3-11-28(13-12-27)21-25-19(26-30-21)14-15-6-8-16(23)9-7-15/h1-2,4-9H,3,10-14H2,(H,24,29)
InChIKeyGRJPPRQLDHBYEA-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
N-(2-fluorophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide;4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 87485196
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 3963493
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide (CID 3606402) is N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1Br)N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is GRJPPRQLDHBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5OS/c22-17-4-1-2-5-18(17)24-20(29)27-10-3-11-28(13-12-27)21-25-19(26-30-21)14-15-6-8-16(23)9-7-15/h1-2,4-9H,3,10-14H2,(H,24,29).
What are the key properties of N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide?
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3606402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).