4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde

C19H20N4O2S — CID 143877959

IUPAC4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(Cc2ccc(Oc3nc4ccncc4s3)cc2)CC1
InChIInChI=1S/C19H20N4O2S/c24-14-23-9-1-8-22(10-11-23)13-15-2-4-16(5-3-15)25-19-21-17-6-7-20-12-18(17)26-19/h2-7,12,14H,1,8-11,13H2
InChIKeyVKEGVTBVHFVZTP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.15
Rot. Bonds5

About 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde

4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 143877959) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde
PubChem CID143877959
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(Cc2ccc(Oc3nc4ccncc4s3)cc2)CC1
InChIInChI=1S/C19H20N4O2S/c24-14-23-9-1-8-22(10-11-23)13-15-2-4-16(5-3-15)25-19-21-17-6-7-20-12-18(17)26-19/h2-7,12,14H,1,8-11,13H2
InChIKeyVKEGVTBVHFVZTP-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]-[1,3]thiazolo[5,4-c]pyridine
CID 58382738
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
CID 143800734
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenyl]methanol
CID 57448392
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101

Frequently Asked Questions

What is the IUPAC name of 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde (CID 143877959) is 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde is O=CN1CCCN(Cc2ccc(Oc3nc4ccncc4s3)cc2)CC1.
What is the InChIKey of 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is VKEGVTBVHFVZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-14-23-9-1-8-22(10-11-23)13-15-2-4-16(5-3-15)25-19-21-17-6-7-20-12-18(17)26-19/h2-7,12,14H,1,8-11,13H2.
What are the key properties of 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde?
4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 368.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-([1,3]thiazolo[5,4-c]pyridin-2-yloxy)phenyl]methyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 143877959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).