2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde

C22H27N7OS3 — CID 166554546

IUPAC2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde
SMILESCNc1nc2cnc(NSc3cccs3)cc2s1.O=CC1CCN(CCc2cn[nH]c2)CC1
InChIInChI=1S/C11H10N4S3.C11H17N3O/c1-12-11-14-7-6-13-9(5-8(7)17-11)15-18-10-3-2-4-16-10;15-9-10-1-4-14(5-2-10)6-3-11-7-12-13-8-11/h2-6H,1H3,(H,12,14)(H,13,15);7-10H,1-6H2,(H,12,13)
InChIKeyQZJABRPCOVJMBV-UHFFFAOYSA-N
MW501.71 g/mol
LogP4.78
Rot. Bonds8

About 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde

2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde (PubChem CID 166554546) has the molecular formula C22H27N7OS3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde
PubChem CID166554546
Molecular FormulaC22H27N7OS3
Molecular Weight501.71 g/mol
Exact Mass501.14
IUPAC Name2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde
SMILESCNc1nc2cnc(NSc3cccs3)cc2s1.O=CC1CCN(CCc2cn[nH]c2)CC1
InChIInChI=1S/C11H10N4S3.C11H17N3O/c1-12-11-14-7-6-13-9(5-8(7)17-11)15-18-10-3-2-4-16-10;15-9-10-1-4-14(5-2-10)6-3-11-7-12-13-8-11/h2-6H,1H3,(H,12,14)(H,13,15);7-10H,1-6H2,(H,12,13)
InChIKeyQZJABRPCOVJMBV-UHFFFAOYSA-N
XLogP4.78
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde?
The IUPAC name of 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde (CID 166554546) is 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde?
The canonical SMILES for 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde is CNc1nc2cnc(NSc3cccs3)cc2s1.O=CC1CCN(CCc2cn[nH]c2)CC1.
What is the InChIKey of 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde?
The InChIKey is QZJABRPCOVJMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S3.C11H17N3O/c1-12-11-14-7-6-13-9(5-8(7)17-11)15-18-10-3-2-4-16-10;15-9-10-1-4-14(5-2-10)6-3-11-7-12-13-8-11/h2-6H,1H3,(H,12,14)(H,13,15);7-10H,1-6H2,(H,12,13).
What are the key properties of 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde?
2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde has a molecular weight of 501.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-6-N-thiophen-2-ylsulfanyl-[1,3]thiazolo[4,5-c]pyridine-2,6-diamine;1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166554546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).