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

C18H25F3N4O5S — CID 155866877

IUPACN-[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
SMILESCc1cc(CN2Cc3cccn3CC(CCNS(C)(=O)=O)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3S.C2HF3O2/c1-13-8-15(18-23-13)11-19-9-14(5-6-17-24(2,21)22)10-20-7-3-4-16(20)12-19;3-2(4,5)1(6)7/h3-4,7-8,14,17H,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyMJBAYSHKYDMXIC-UHFFFAOYSA-N
MW466.48 g/mol
LogP1.99
Rot. Bonds6

About 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

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 (PubChem CID 155866877) has the molecular formula C18H25F3N4O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155866877
Molecular FormulaC18H25F3N4O5S
Molecular Weight466.48 g/mol
Exact Mass466.15
IUPAC NameN-[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
SMILESCc1cc(CN2Cc3cccn3CC(CCNS(C)(=O)=O)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3S.C2HF3O2/c1-13-8-15(18-23-13)11-19-9-14(5-6-17-24(2,21)22)10-20-7-3-4-16(20)12-19;3-2(4,5)1(6)7/h3-4,7-8,14,17H,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyMJBAYSHKYDMXIC-UHFFFAOYSA-N
XLogP1.99
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[2-[5-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]methanesulfonamide
CID 131656985
(3,3-difluoroazetidin-1-yl)-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155864418
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-[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
N-[2-[5-[(3,5-dimethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155864436
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
5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155851828
N-[2-[5-(cyclobutylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155862879
2-[5-[(5-methyl-1,2-oxazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155862286
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-[(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
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154888259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2Cc3cccn3CC(CCNS(C)(=O)=O)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MJBAYSHKYDMXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S.C2HF3O2/c1-13-8-15(18-23-13)11-19-9-14(5-6-17-24(2,21)22)10-20-7-3-4-16(20)12-19;3-2(4,5)1(6)7/h3-4,7-8,14,17H,5-6,9-12H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 466.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).