N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

C20H20N4O2S3 — CID 90531033

IUPACN-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3s1)CC2)C1CCC1
InChIInChI=1S/C20H20N4O2S3/c25-17(11-27-20-22-13-6-1-2-7-15(13)29-20)24-9-8-14-16(10-24)28-19(21-14)23-18(26)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H,21,23,26)
InChIKeyMXZRABQGXWZPMO-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.17
Rot. Bonds5

About N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (PubChem CID 90531033) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
PubChem CID90531033
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC NameN-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3s1)CC2)C1CCC1
InChIInChI=1S/C20H20N4O2S3/c25-17(11-27-20-22-13-6-1-2-7-15(13)29-20)24-9-8-14-16(10-24)28-19(21-14)23-18(26)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H,21,23,26)
InChIKeyMXZRABQGXWZPMO-UHFFFAOYSA-N
XLogP4.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[5-(1,3-benzothiazole-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531213
N-[5-(3,3-diphenylpropanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525605
N-[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531211
N-(5-propanoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclobutanecarboxamide
CID 90531074
N-[5-(2-phenylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525591
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
CID 90530710
N-[5-(4-phenylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525604
N-[5-(2-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531115
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55813205
N-benzyl-2-(cyclopropanecarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90525827
N-[5-(4-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531120

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (CID 90531033) is N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is O=C(Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3s1)CC2)C1CCC1.
What is the InChIKey of N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The InChIKey is MXZRABQGXWZPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c25-17(11-27-20-22-13-6-1-2-7-15(13)29-20)24-9-8-14-16(10-24)28-19(21-14)23-18(26)12-4-3-5-12/h1-2,6-7,12H,3-5,8-11H2,(H,21,23,26).
What are the key properties of N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide has a molecular weight of 444.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 90531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).