[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

C21H22FN3OS2 — CID 37016360

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3OS2/c1-15-19(28-20(23-15)17-7-12-27-14-17)21(26)25-9-2-8-24(10-11-25)13-16-3-5-18(22)6-4-16/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyDKOVOGFLILNBTF-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.67
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 37016360) has the molecular formula C21H22FN3OS2 and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID37016360
Molecular FormulaC21H22FN3OS2
Molecular Weight415.56 g/mol
Exact Mass415.12
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3OS2/c1-15-19(28-20(23-15)17-7-12-27-14-17)21(26)25-9-2-8-24(10-11-25)13-16-3-5-18(22)6-4-16/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyDKOVOGFLILNBTF-UHFFFAOYSA-N
XLogP4.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 86905531
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9092541
N-ethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55912564
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 92515986
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 39979423
1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 17401487
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 25478969
N,N-diethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 46547101
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021678
7-[[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656377
(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51237618

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 37016360) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccsc2)sc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is DKOVOGFLILNBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS2/c1-15-19(28-20(23-15)17-7-12-27-14-17)21(26)25-9-2-8-24(10-11-25)13-16-3-5-18(22)6-4-16/h3-7,12,14H,2,8-11,13H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 415.56 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 37016360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).