(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

C19H30N2O3S — CID 54464687

IUPAC(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCCCCOc1ccc(CN2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H30N2O3S/c1-4-5-12-24-16-9-7-15(8-10-16)14-21-11-6-13-25-19(2,3)17(21)18(22)20-23/h7-10,17,23H,4-6,11-14H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyXEABMQLRKSPXQQ-KRWDZBQOSA-N
MW366.53 g/mol
LogP3.46
Rot. Bonds7

About (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 54464687) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID54464687
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCCCCOc1ccc(CN2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H30N2O3S/c1-4-5-12-24-16-9-7-15(8-10-16)14-21-11-6-13-25-19(2,3)17(21)18(22)20-23/h7-10,17,23H,4-6,11-14H2,1-3H3,(H,20,22)/t17-/m0/s1
InChIKeyXEABMQLRKSPXQQ-KRWDZBQOSA-N
XLogP3.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
4-(4-chlorosulfonylphenoxy)but-2-ynyl acetate;(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid;4-[4-[[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]methyl]phenoxy]but-2-ynyl acetate
CID 162124789
[(2R)-1-[(4-decoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 162650307
(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11461522
1-[(4-butoxyphenyl)methyl]-N-methylazetidine-3-carboxamide;ethene
CID 176930441
sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
CID 160758922
(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331547
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124354
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096313
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-heptoxyphenoxy)ethanone
CID 69295616

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 54464687) is (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is CCCCOc1ccc(CN2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is XEABMQLRKSPXQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-4-5-12-24-16-9-7-15(8-10-16)14-21-11-6-13-25-19(2,3)17(21)18(22)20-23/h7-10,17,23H,4-6,11-14H2,1-3H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 54464687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).