(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

C21H32N2O2S — CID 97041155

IUPAC(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)18-7-5-17(6-8-18)20(24)23-9-4-14-26-16-19(23)15-22-10-12-25-13-11-22/h5-8,19H,4,9-16H2,1-3H3/t19-/m0/s1
InChIKeyORJWZAOXFVGLML-IBGZPJMESA-N
MW376.57 g/mol
LogP3.26
Rot. Bonds3

About (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone

(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97041155) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97041155
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)18-7-5-17(6-8-18)20(24)23-9-4-14-26-16-19(23)15-22-10-12-25-13-11-22/h5-8,19H,4,9-16H2,1-3H3/t19-/m0/s1
InChIKeyORJWZAOXFVGLML-IBGZPJMESA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
3,3-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]butan-1-one
CID 90569146
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
2-chloro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569164
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97041155) is (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ORJWZAOXFVGLML-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,3)18-7-5-17(6-8-18)20(24)23-9-4-14-26-16-19(23)15-22-10-12-25-13-11-22/h5-8,19H,4,9-16H2,1-3H3/t19-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 376.57 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97041155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).