N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C18H25N5O2S — CID 72870955

IUPACN,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCN(C)C(=O)N1CCCn2nc(CNC(=O)CCc3cccs3)cc2C1
InChIInChI=1S/C18H25N5O2S/c1-21(2)18(25)22-8-4-9-23-15(13-22)11-14(20-23)12-19-17(24)7-6-16-5-3-10-26-16/h3,5,10-11H,4,6-9,12-13H2,1-2H3,(H,19,24)
InChIKeyUMWKYTCYZNHJBT-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.08
Rot. Bonds5

About N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 72870955) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID72870955
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCN(C)C(=O)N1CCCn2nc(CNC(=O)CCc3cccs3)cc2C1
InChIInChI=1S/C18H25N5O2S/c1-21(2)18(25)22-8-4-9-23-15(13-22)11-14(20-23)12-19-17(24)7-6-16-5-3-10-26-16/h3,5,10-11H,4,6-9,12-13H2,1-2H3,(H,19,24)
InChIKeyUMWKYTCYZNHJBT-UHFFFAOYSA-N
XLogP2.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 72870955) is N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is CN(C)C(=O)N1CCCn2nc(CNC(=O)CCc3cccs3)cc2C1.
What is the InChIKey of N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is UMWKYTCYZNHJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-21(2)18(25)22-8-4-9-23-15(13-22)11-14(20-23)12-19-17(24)7-6-16-5-3-10-26-16/h3,5,10-11H,4,6-9,12-13H2,1-2H3,(H,19,24).
What are the key properties of N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3-thiophen-2-ylpropanoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 72870955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).