3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one

C17H18ClN5OS2 — CID 175656571

IUPAC3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(c2ccc3c(Nc4nccs4)nsc3n2)CC1
InChIInChI=1S/C17H18ClN5OS2/c18-6-3-14(24)23-8-4-11(5-9-23)13-2-1-12-15(22-26-16(12)20-13)21-17-19-7-10-25-17/h1-2,7,10-11H,3-6,8-9H2,(H,19,21,22)
InChIKeyXPGUDCGCMXGZEM-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.23
Rot. Bonds5

About 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one

3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one (PubChem CID 175656571) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one
PubChem CID175656571
Molecular FormulaC17H18ClN5OS2
Molecular Weight407.95 g/mol
Exact Mass407.06
IUPAC Name3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCC(c2ccc3c(Nc4nccs4)nsc3n2)CC1
InChIInChI=1S/C17H18ClN5OS2/c18-6-3-14(24)23-8-4-11(5-9-23)13-2-1-12-15(22-26-16(12)20-13)21-17-19-7-10-25-17/h1-2,7,10-11H,3-6,8-9H2,(H,19,21,22)
InChIKeyXPGUDCGCMXGZEM-UHFFFAOYSA-N
XLogP4.23
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopent-2-en-1-yl-1-[4-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 132771058
3-chloro-1-[4-[3-[(5-methyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175657223
(2-fluorophenyl)-[4-[6-(1,3-thiazol-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone
CID 155985450
3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110480830
2-amino-1-[4-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 171687270
6-[1-[2-(3-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 110264374
2-amino-1-[2-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 171687472
2-methoxy-1-[3-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 155985337
3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
CID 125000494
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-N-(1,3-thiazol-2-yl)pentanamide
CID 118985565
cyclohexyl-[3-[2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 155985160
1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095428

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one (CID 175656571) is 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one is O=C(CCCl)N1CCC(c2ccc3c(Nc4nccs4)nsc3n2)CC1.
What is the InChIKey of 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one?
The InChIKey is XPGUDCGCMXGZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c18-6-3-14(24)23-8-4-11(5-9-23)13-2-1-12-15(22-26-16(12)20-13)21-17-19-7-10-25-17/h1-2,7,10-11H,3-6,8-9H2,(H,19,21,22).
What are the key properties of 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one?
3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one has a molecular weight of 407.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[3-(1,3-thiazol-2-ylamino)-[1,2]thiazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 175656571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).