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

C18H25N3O2S — CID 124809942

IUPACN,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
SMILESCc1ccc(CN2Cc3cccn3C[C@H](OCC(=O)N(C)C)C2)s1
InChIInChI=1S/C18H25N3O2S/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3/h4-8,16H,9-13H2,1-3H3/t16-/m1/s1
InChIKeyUHQGHPFJRYOZTI-MRXNPFEDSA-N
MW347.48 g/mol
LogP2.35
Rot. Bonds5

About 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

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 (PubChem CID 124809942) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID124809942
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN,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
SMILESCc1ccc(CN2Cc3cccn3C[C@H](OCC(=O)N(C)C)C2)s1
InChIInChI=1S/C18H25N3O2S/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3/h4-8,16H,9-13H2,1-3H3/t16-/m1/s1
InChIKeyUHQGHPFJRYOZTI-MRXNPFEDSA-N
XLogP2.35
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN2Cc3cccn3C[C@H](OCC(=O)N(C)C)C2)s1.
What is the InChIKey of 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?
The InChIKey is UHQGHPFJRYOZTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-6-7-17(24-14)12-20-9-15-5-4-8-21(15)11-16(10-20)23-13-18(22)19(2)3/h4-8,16H,9-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124809942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).