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

C15H18FN5OS — CID 47000207

IUPAC4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1nnc(NC(=O)N2CCCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C15H18FN5OS/c1-11-18-19-14(23-11)17-15(22)21-8-2-7-20(9-10-21)13-5-3-12(16)4-6-13/h3-6H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyNXEYDFGVBSOUOL-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.73
Rot. Bonds2

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

4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 47000207) has the molecular formula C15H18FN5OS and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID47000207
Molecular FormulaC15H18FN5OS
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1nnc(NC(=O)N2CCCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C15H18FN5OS/c1-11-18-19-14(23-11)17-15(22)21-8-2-7-20(9-10-21)13-5-3-12(16)4-6-13/h3-6H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyNXEYDFGVBSOUOL-UHFFFAOYSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
CID 30876977
4-(4-fluorophenyl)-N-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 53368702
4-methylsulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 47197934
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
4-(3-chloro-4-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 162643725
4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
3-ethyl-3-(hydroxymethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46982148
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3229528
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
3-[(carbamoylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 47263455

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 47000207) is 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide is Cc1nnc(NC(=O)N2CCCN(c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is NXEYDFGVBSOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5OS/c1-11-18-19-14(23-11)17-15(22)21-8-2-7-20(9-10-21)13-5-3-12(16)4-6-13/h3-6H,2,7-10H2,1H3,(H,17,19,22).
What are the key properties of 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47000207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).