N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide

C18H26N4O2S — CID 131695958

IUPACN,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide
SMILESCN(C)C(=O)COCCC1CN(Cc2nccs2)Cc2cccn2C1
InChIInChI=1S/C18H26N4O2S/c1-20(2)18(23)14-24-8-5-15-10-21(13-17-19-6-9-25-17)12-16-4-3-7-22(16)11-15/h3-4,6-7,9,15H,5,8,10-14H2,1-2H3
InChIKeyFMIWJCIWKGOUES-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.07
Rot. Bonds7

About N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide

N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide (PubChem CID 131695958) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide
PubChem CID131695958
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide
SMILESCN(C)C(=O)COCCC1CN(Cc2nccs2)Cc2cccn2C1
InChIInChI=1S/C18H26N4O2S/c1-20(2)18(23)14-24-8-5-15-10-21(13-17-19-6-9-25-17)12-16-4-3-7-22(16)11-15/h3-4,6-7,9,15H,5,8,10-14H2,1-2H3
InChIKeyFMIWJCIWKGOUES-UHFFFAOYSA-N
XLogP2.07
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866449
N,N-dimethyl-2-[2-[2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866514
2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155866820
2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155866539
4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866501
N,N-dimethyl-2-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]methoxy]acetamide
CID 133139431
N,N-dimethyl-2-[[(4R)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 124809942
N,N-dimethyl-2-[[(6R)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 97485733
3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 131695911
N-ethyl-N-[[(6S)-8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 97462723
2-[[(7S)-7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole
CID 97463509
2-[[7-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155836764

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide (CID 131695958) is N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide is CN(C)C(=O)COCCC1CN(Cc2nccs2)Cc2cccn2C1.
What is the InChIKey of N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide?
The InChIKey is FMIWJCIWKGOUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-20(2)18(23)14-24-8-5-15-10-21(13-17-19-6-9-25-17)12-16-4-3-7-22(16)11-15/h3-4,6-7,9,15H,5,8,10-14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide?
N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide is sourced from PubChem (CID 131695958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).