(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

C16H21NO2S2 — CID 107458064

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESCC1(C)CCN(C(=O)c2csc(C#CCCO)c2)CCS1
InChIInChI=1S/C16H21NO2S2/c1-16(2)6-7-17(8-10-21-16)15(19)13-11-14(20-12-13)5-3-4-9-18/h11-12,18H,4,6-10H2,1-2H3
InChIKeyTXXWRFCZABGJJV-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.84
Rot. Bonds2

About (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (PubChem CID 107458064) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
PubChem CID107458064
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESCC1(C)CCN(C(=O)c2csc(C#CCCO)c2)CCS1
InChIInChI=1S/C16H21NO2S2/c1-16(2)6-7-17(8-10-21-16)15(19)13-11-14(20-12-13)5-3-4-9-18/h11-12,18H,4,6-10H2,1-2H3
InChIKeyTXXWRFCZABGJJV-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone with MolForge

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 107458060
(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79695902
(2,2-dimethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696817
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
CID 79696108
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745170
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79695986

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (CID 107458064) is (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is CC1(C)CCN(C(=O)c2csc(C#CCCO)c2)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is TXXWRFCZABGJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-16(2)6-7-17(8-10-21-16)15(19)13-11-14(20-12-13)5-3-4-9-18/h11-12,18H,4,6-10H2,1-2H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 323.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 107458064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).