acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine

C16H21N7OS2 — CID 145356877

IUPACacetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCC=O.CNc1nnc(N2CCN(Cc3cnc4scnc4c3)CC2)s1
InChIInChI=1S/C14H17N7S2.C2H4O/c1-15-13-18-19-14(23-13)21-4-2-20(3-5-21)8-10-6-11-12(16-7-10)22-9-17-11;1-2-3/h6-7,9H,2-5,8H2,1H3,(H,15,18);2H,1H3
InChIKeyODKFCTIWWCXBCI-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.11
Rot. Bonds4

About acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine

acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 145356877) has the molecular formula C16H21N7OS2 and a molecular weight of 391.53 g/mol. Its IUPAC name is acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Nameacetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine
PubChem CID145356877
Molecular FormulaC16H21N7OS2
Molecular Weight391.53 g/mol
Exact Mass391.12
IUPAC Nameacetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCC=O.CNc1nnc(N2CCN(Cc3cnc4scnc4c3)CC2)s1
InChIInChI=1S/C14H17N7S2.C2H4O/c1-15-13-18-19-14(23-13)21-4-2-20(3-5-21)8-10-6-11-12(16-7-10)22-9-17-11;1-2-3/h6-7,9H,2-5,8H2,1H3,(H,15,18);2H,1H3
InChIKeyODKFCTIWWCXBCI-UHFFFAOYSA-N
XLogP2.11
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine (CID 145356877) is acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine is CC=O.CNc1nnc(N2CCN(Cc3cnc4scnc4c3)CC2)s1.
What is the InChIKey of acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ODKFCTIWWCXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7S2.C2H4O/c1-15-13-18-19-14(23-13)21-4-2-20(3-5-21)8-10-6-11-12(16-7-10)22-9-17-11;1-2-3/h6-7,9H,2-5,8H2,1H3,(H,15,18);2H,1H3.
What are the key properties of acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 391.53 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-methyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-6-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 145356877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).