[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C16H21N3OS — CID 63154784

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCN3CCCC3C2)s1
InChIInChI=1S/C16H21N3OS/c17-8-1-5-14-6-7-15(21-14)16(20)19-11-3-10-18-9-2-4-13(18)12-19/h6-7,13H,2-4,8-12,17H2
InChIKeyFAVDGQPQAHMRTI-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.37
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 63154784) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID63154784
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCN3CCCC3C2)s1
InChIInChI=1S/C16H21N3OS/c17-8-1-5-14-6-7-15(21-14)16(20)19-11-3-10-18-9-2-4-13(18)12-19/h6-7,13H,2-4,8-12,17H2
InChIKeyFAVDGQPQAHMRTI-UHFFFAOYSA-N
XLogP1.37
TPSA49.57 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 ≤ 51.37
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)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone with MolForge

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Related Compounds

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(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
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CID 79935633
[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
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[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
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[3-(diethylamino)pyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
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1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 63154784) is [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is NCC#Cc1ccc(C(=O)N2CCCN3CCCC3C2)s1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is FAVDGQPQAHMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-8-1-5-14-6-7-15(21-14)16(20)19-11-3-10-18-9-2-4-13(18)12-19/h6-7,13H,2-4,8-12,17H2.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 1.37, 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)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 63154784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).