N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C18H22F2N4OS — CID 47542745

IUPACN-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1csc(N2CCCN(C(C)C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C18H22F2N4OS/c1-12-11-26-18(21-12)24-8-4-7-23(9-10-24)13(2)17(25)22-16-14(19)5-3-6-15(16)20/h3,5-6,11,13H,4,7-10H2,1-2H3,(H,22,25)
InChIKeyXTMDLIHKQHHPCC-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.27
Rot. Bonds4

About N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 47542745) has the molecular formula C18H22F2N4OS and a molecular weight of 380.46 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID47542745
Molecular FormulaC18H22F2N4OS
Molecular Weight380.46 g/mol
Exact Mass380.15
IUPAC NameN-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESCc1csc(N2CCCN(C(C)C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C18H22F2N4OS/c1-12-11-26-18(21-12)24-8-4-7-23(9-10-24)13(2)17(25)22-16-14(19)5-3-6-15(16)20/h3,5-6,11,13H,4,7-10H2,1-2H3,(H,22,25)
InChIKeyXTMDLIHKQHHPCC-UHFFFAOYSA-N
XLogP3.27
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanoylamino]benzamide
CID 47543064
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 94162134
(2R)-N-(2,6-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460053
(2R)-N-(2,6-difluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9459314
N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 47706614
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 133272239
N-(2,6-difluorophenyl)-2-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119918498
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 86838340
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720422
2-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-6-pyrrolidin-1-ylphenyl)propanamide
CID 56784776
N-(4-methyl-1,3-thiazol-2-yl)-2-piperazin-1-ylpropanamide
CID 43130749
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 47542745) is N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is Cc1csc(N2CCCN(C(C)C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is XTMDLIHKQHHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4OS/c1-12-11-26-18(21-12)24-8-4-7-23(9-10-24)13(2)17(25)22-16-14(19)5-3-6-15(16)20/h3,5-6,11,13H,4,7-10H2,1-2H3,(H,22,25).
What are the key properties of N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 380.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 47542745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).