2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C23H27N3O2S — CID 142566998

IUPAC2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3cccc3C2=O)cc1)c1cccs1
InChIInChI=1S/C23H27N3O2S/c1-24-12-11-21(22-6-3-16-29-22)28-19-9-7-18(8-10-19)17-26-15-4-14-25-13-2-5-20(25)23(26)27/h2-3,5-10,13,16,21,24H,4,11-12,14-15,17H2,1H3/t21-/m0/s1
InChIKeyWASUQIPUMWYRNJ-NRFANRHFSA-N
MW409.56 g/mol
LogP4.33
Rot. Bonds8

About 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 142566998) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID142566998
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3cccc3C2=O)cc1)c1cccs1
InChIInChI=1S/C23H27N3O2S/c1-24-12-11-21(22-6-3-16-29-22)28-19-9-7-18(8-10-19)17-26-15-4-14-25-13-2-5-20(25)23(26)27/h2-3,5-10,13,16,21,24H,4,11-12,14-15,17H2,1H3/t21-/m0/s1
InChIKeyWASUQIPUMWYRNJ-NRFANRHFSA-N
XLogP4.33
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,2-e][1,4]diazepin-5-one
CID 142566976
1-Methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[3,4-e][1,4]diazepin-5-one
CID 142566986
N-Cyclopentyl-2-[(4-methoxy-benzyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-4-yl-acetamide
CID 3202579
4-(4-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 3533224
N-[(3S)-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44334037
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499431
US10590140, Example 399
CID 132098830
N-[(4-Ethoxyphenyl)methyl]-1-[3-(1H-pyrrol-1-YL)thiophene-2-carbonyl]piperidine-4-carboxamide
CID 16011396
N-[(4-Methoxyphenyl)methyl]-4-methyl-4H-thieno[3,2-B]pyrrole-5-carboxamide
CID 3225290
N-(3-Ethoxypropyl)-2-(4-methoxyphenyl)-2-[1-(pyridin-2-YL)-N-[(thiophen-2-YL)methyl]formamido]acetamide
CID 16193131
N-(pyridin-2-ylmethyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24792148
4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 24818967

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 142566998) is 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is CNCC[C@H](Oc1ccc(CN2CCCn3cccc3C2=O)cc1)c1cccs1.
What is the InChIKey of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is WASUQIPUMWYRNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-12-11-21(22-6-3-16-29-22)28-19-9-7-18(8-10-19)17-26-15-4-14-25-13-2-5-20(25)23(26)27/h2-3,5-10,13,16,21,24H,4,11-12,14-15,17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 409.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 142566998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).