N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide

C20H24N4O2S — CID 72879844

IUPACN-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc2n(n1)CCCN(Cc1cc3ccccc3s1)C2
InChIInChI=1S/C20H24N4O2S/c1-26-14-20(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)13-18-9-15-5-2-3-6-19(15)27-18/h2-3,5-6,9-10H,4,7-8,11-14H2,1H3,(H,21,25)
InChIKeyTXIUUNFPDVQRIR-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.77
Rot. Bonds6

About N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide

N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide (PubChem CID 72879844) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
PubChem CID72879844
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1cc2n(n1)CCCN(Cc1cc3ccccc3s1)C2
InChIInChI=1S/C20H24N4O2S/c1-26-14-20(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)13-18-9-15-5-2-3-6-19(15)27-18/h2-3,5-6,9-10H,4,7-8,11-14H2,1H3,(H,21,25)
InChIKeyTXIUUNFPDVQRIR-UHFFFAOYSA-N
XLogP2.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide (CID 72879844) is N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NCc1cc2n(n1)CCCN(Cc1cc3ccccc3s1)C2.
What is the InChIKey of N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is TXIUUNFPDVQRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-14-20(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)13-18-9-15-5-2-3-6-19(15)27-18/h2-3,5-6,9-10H,4,7-8,11-14H2,1H3,(H,21,25).
What are the key properties of N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide?
N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 384.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-benzothiophen-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 72879844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).