(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C19H30N2OS — CID 97107266

IUPAC(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2OS/c1-19(2,3)16-9-7-15(8-10-16)18(22)21-11-6-12-23-14-17(21)13-20(4)5/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1
InChIKeyHJRXQJMMYHHZDK-QGZVFWFLSA-N
MW334.53 g/mol
LogP3.49
Rot. Bonds3

About (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 97107266) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
PubChem CID97107266
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2OS/c1-19(2,3)16-9-7-15(8-10-16)18(22)21-11-6-12-23-14-17(21)13-20(4)5/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1
InChIKeyHJRXQJMMYHHZDK-QGZVFWFLSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 97105237

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 97107266) is (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The InChIKey is HJRXQJMMYHHZDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-19(2,3)16-9-7-15(8-10-16)18(22)21-11-6-12-23-14-17(21)13-20(4)5/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1.
What are the key properties of (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 334.53 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97107266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).