[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone

C24H28N4O2S — CID 3857878

IUPAC[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCCNCC2)cs1
InChIInChI=1S/C24H28N4O2S/c25-21(23-27-22(17-31-23)24(29)28-13-4-11-26-12-14-28)15-18-7-9-20(10-8-18)30-16-19-5-2-1-3-6-19/h1-3,5-10,17,21,26H,4,11-16,25H2
InChIKeySVRJOFBHNYOXGQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.40
Rot. Bonds7

About [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone

[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 3857878) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID3857878
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCCNCC2)cs1
InChIInChI=1S/C24H28N4O2S/c25-21(23-27-22(17-31-23)24(29)28-13-4-11-26-12-14-28)15-18-7-9-20(10-8-18)30-16-19-5-2-1-3-6-19/h1-3,5-10,17,21,26H,4,11-16,25H2
InChIKeySVRJOFBHNYOXGQ-UHFFFAOYSA-N
XLogP3.40
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3813109
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
CID 154919203
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645
(2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoic acid;2-cyclohexylacetaldehyde;ethane
CID 145468923
cyclopentanecarbaldehyde;ethyl (2Z,4E)-5-[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468976
1,4-diazepan-1-yl-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119415302
2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one
CID 174437051
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24672462

Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone (CID 3857878) is [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone is NC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCCNCC2)cs1.
What is the InChIKey of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is SVRJOFBHNYOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c25-21(23-27-22(17-31-23)24(29)28-13-4-11-26-12-14-28)15-18-7-9-20(10-8-18)30-16-19-5-2-1-3-6-19/h1-3,5-10,17,21,26H,4,11-16,25H2.
What are the key properties of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone?
[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 436.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 3857878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).