N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine

C17H29N3S — CID 107556740

IUPACN-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCCN3CCCC3C2)s1
InChIInChI=1S/C17H29N3S/c1-14(2)18-11-16-6-7-17(21-16)13-19-8-4-10-20-9-3-5-15(20)12-19/h6-7,14-15,18H,3-5,8-13H2,1-2H3
InChIKeyBWCIQLGIAMJLMG-UHFFFAOYSA-N
MW307.51 g/mol
LogP2.92
Rot. Bonds5

About N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine

N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine (PubChem CID 107556740) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
PubChem CID107556740
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN2CCCN3CCCC3C2)s1
InChIInChI=1S/C17H29N3S/c1-14(2)18-11-16-6-7-17(21-16)13-19-8-4-10-20-9-3-5-15(20)12-19/h6-7,14-15,18H,3-5,8-13H2,1-2H3
InChIKeyBWCIQLGIAMJLMG-UHFFFAOYSA-N
XLogP2.92
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[5-[(4-cyclopropylpiperazin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555391
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
N-[[5-[[3-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107557672
N-[[5-[(3-ethoxypiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555415
N-[[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 107556778
N-[[5-[(4-methoxypiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555866
N-[[5-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107557592
N-[[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-methylfuran-2-yl]methyl]propan-2-amine
CID 79934395
N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555984
N-[[5-[(2-methylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107556963
N-[[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107556748
(9aS)-2-[(5-ethylfuran-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 77093175

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine (CID 107556740) is N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1ccc(CN2CCCN3CCCC3C2)s1.
What is the InChIKey of N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is BWCIQLGIAMJLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-14(2)18-11-16-6-7-17(21-16)13-19-8-4-10-20-9-3-5-15(20)12-19/h6-7,14-15,18H,3-5,8-13H2,1-2H3.
What are the key properties of N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine?
N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 307.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 107556740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).