N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C21H25FN4O2S — CID 86880098

IUPACN-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)NC(C)c3oc4ccc(F)cc4c3C)CC2)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-12-29-21(23-13)26-8-4-7-25(9-10-26)20(27)24-15(3)19-14(2)17-11-16(22)5-6-18(17)28-19/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,24,27)
InChIKeyBMJSGFBTUAMLDA-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.63
Rot. Bonds3

About N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86880098) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID86880098
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)NC(C)c3oc4ccc(F)cc4c3C)CC2)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-12-29-21(23-13)26-8-4-7-25(9-10-26)20(27)24-15(3)19-14(2)17-11-16(22)5-6-18(17)28-19/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,24,27)
InChIKeyBMJSGFBTUAMLDA-UHFFFAOYSA-N
XLogP4.63
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438593
N-(5-fluoro-2-pyridinyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 99596550
4-(4-methyl-1,3-thiazol-2-yl)-N-pyridin-4-yl-1,4-diazepane-1-carboxamide
CID 86836952
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537749
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 86881077
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 86880113
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
CID 86881173
furan-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 47381052
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25268514
N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 86837096
N-(2,6-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 47542745

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 86880098) is N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)NC(C)c3oc4ccc(F)cc4c3C)CC2)n1.
What is the InChIKey of N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is BMJSGFBTUAMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-13-12-29-21(23-13)26-8-4-7-25(9-10-26)20(27)24-15(3)19-14(2)17-11-16(22)5-6-18(17)28-19/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86880098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).