[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C16H21N3OS — CID 107458089

IUPAC[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(C#CCN)cn2)CCS1
InChIInChI=1S/C16H21N3OS/c1-16(2)7-9-19(10-11-21-16)15(20)14-6-5-13(12-18-14)4-3-8-17/h5-6,12H,7-11,17H2,1-2H3
InChIKeyXVNIZDCWXWFMJA-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.75
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107458089) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107458089
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(C#CCN)cn2)CCS1
InChIInChI=1S/C16H21N3OS/c1-16(2)7-9-19(10-11-21-16)15(20)14-6-5-13(12-18-14)4-3-8-17/h5-6,12H,7-11,17H2,1-2H3
InChIKeyXVNIZDCWXWFMJA-UHFFFAOYSA-N
XLogP1.75
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62954356
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63625309
(4-ethyl-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 63161909
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959900
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 62960500
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-ethoxypiperidin-1-yl)methanone
CID 62954015
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
5-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 107457256
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
6-(4,4-dimethylazepane-1-carbonyl)pyridine-3-carbonitrile
CID 65281399

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107458089) is [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)c2ccc(C#CCN)cn2)CCS1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is XVNIZDCWXWFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2)7-9-19(10-11-21-16)15(20)14-6-5-13(12-18-14)4-3-8-17/h5-6,12H,7-11,17H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107458089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).