N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C20H26F3N3O4S2 — CID 155866555

IUPACN-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CN(Cc2ccsc2)Cc2cccn2C1)C1CC1
InChIInChI=1S/C18H25N3O2S2.C2HF3O2/c22-25(23,18-3-4-18)19-7-5-15-10-20(11-16-6-9-24-14-16)13-17-2-1-8-21(17)12-15;3-2(4,5)1(6)7/h1-2,6,8-9,14-15,18-19H,3-5,7,10-13H2;(H,6,7)
InChIKeyRHOGUPUGFSEWSP-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.29
Rot. Bonds7

About N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155866555) has the molecular formula C20H26F3N3O4S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155866555
Molecular FormulaC20H26F3N3O4S2
Molecular Weight493.57 g/mol
Exact Mass493.13
IUPAC NameN-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCC1CN(Cc2ccsc2)Cc2cccn2C1)C1CC1
InChIInChI=1S/C18H25N3O2S2.C2HF3O2/c22-25(23,18-3-4-18)19-7-5-15-10-20(11-16-6-9-24-14-16)13-17-2-1-8-21(17)12-15;3-2(4,5)1(6)7/h1-2,6,8-9,14-15,18-19H,3-5,7,10-13H2;(H,6,7)
InChIKeyRHOGUPUGFSEWSP-UHFFFAOYSA-N
XLogP3.29
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866877
6-(cyclopropylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855681
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-[2-[5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 171695506
2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
N-[2-[5-(cyclobutylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155863961
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191
(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831944
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
N-[[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155863419
N-[2-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)ethyl]cyclopropanesulfonamide
CID 131677839

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155866555) is N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCCC1CN(Cc2ccsc2)Cc2cccn2C1)C1CC1.
What is the InChIKey of N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RHOGUPUGFSEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2.C2HF3O2/c22-25(23,18-3-4-18)19-7-5-15-10-20(11-16-6-9-24-14-16)13-17-2-1-8-21(17)12-15;3-2(4,5)1(6)7/h1-2,6,8-9,14-15,18-19H,3-5,7,10-13H2;(H,6,7).
What are the key properties of N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).