N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide

C19H21N5O2S — CID 17414846

IUPACN-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
SMILESCOCCNC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H21N5O2S/c1-26-9-8-21-15(25)11-22-18-16-13-5-2-6-14(13)27-19(16)24-17(23-18)12-4-3-7-20-10-12/h3-4,7,10H,2,5-6,8-9,11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyOOQBTJGXGPRWOL-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.42
Rot. Bonds7

About N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide

N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide (PubChem CID 17414846) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
PubChem CID17414846
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
SMILESCOCCNC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H21N5O2S/c1-26-9-8-21-15(25)11-22-18-16-13-5-2-6-14(13)27-19(16)24-17(23-18)12-4-3-7-20-10-12/h3-4,7,10H,2,5-6,8-9,11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyOOQBTJGXGPRWOL-UHFFFAOYSA-N
XLogP2.42
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide (CID 17414846) is N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide is COCCNC(=O)CNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3.
What is the InChIKey of N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
The InChIKey is OOQBTJGXGPRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-26-9-8-21-15(25)11-22-18-16-13-5-2-6-14(13)27-19(16)24-17(23-18)12-4-3-7-20-10-12/h3-4,7,10H,2,5-6,8-9,11H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide?
N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide has a molecular weight of 383.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide is sourced from PubChem (CID 17414846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).