4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C22H25N3O3S2 — CID 86884421

IUPAC4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C22H25N3O3S2/c26-30(27,25-12-4-11-24(13-14-25)15-20-17-29-18-23-20)22-9-7-21(8-10-22)28-16-19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2
InChIKeyWPWVSAVFTJQNOY-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.62
Rot. Bonds7

About 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 86884421) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID86884421
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C22H25N3O3S2/c26-30(27,25-12-4-11-24(13-14-25)15-20-17-29-18-23-20)22-9-7-21(8-10-22)28-16-19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2
InChIKeyWPWVSAVFTJQNOY-UHFFFAOYSA-N
XLogP3.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-benzyl-4-[3-(phenoxymethyl)phenyl]sulfonylpiperazine
CID 71691327
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24552260
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
4-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 39983265
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
N-methyl-1-(4-phenylmethoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714978
1-[3-(phenoxymethyl)phenyl]sulfonylazepane
CID 71691343
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 86884421) is 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is O=S(=O)(c1ccc(OCc2ccccc2)cc1)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is WPWVSAVFTJQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c26-30(27,25-12-4-11-24(13-14-25)15-20-17-29-18-23-20)22-9-7-21(8-10-22)28-16-19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2.
What are the key properties of 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 443.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenylmethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 86884421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).