N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C19H27N5O2S2 — CID 53206005

IUPACN-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)CC)nc2nc(N3CCCCC3)sc2c1=O
InChIInChI=1S/C19H27N5O2S2/c1-4-9-24-17(26)15-16(21-18(28-15)23-10-7-6-8-11-23)22-19(24)27-12-14(25)20-13(3)5-2/h4,13H,1,5-12H2,2-3H3,(H,20,25)
InChIKeyWHRVADWJYLHWIE-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.04
Rot. Bonds8

About N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53206005) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID53206005
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC NameN-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)CC)nc2nc(N3CCCCC3)sc2c1=O
InChIInChI=1S/C19H27N5O2S2/c1-4-9-24-17(26)15-16(21-18(28-15)23-10-7-6-8-11-23)22-19(24)27-12-14(25)20-13(3)5-2/h4,13H,1,5-12H2,2-3H3,(H,20,25)
InChIKeyWHRVADWJYLHWIE-UHFFFAOYSA-N
XLogP3.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206000
2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53205989
N-(3-ethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205992
N-(3-acetylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205973
N-(5-chloro-2-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205963
N-(2-chlorophenyl)-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206018
N-(3-fluoro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205979
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206030
N-(furan-2-ylmethyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206001
methyl 2-[[2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzoate
CID 53206023
N-[(2S)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589498
N-cyclohexyl-2-[(7-oxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205576

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53206005) is N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)CC)nc2nc(N3CCCCC3)sc2c1=O.
What is the InChIKey of N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is WHRVADWJYLHWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-4-9-24-17(26)15-16(21-18(28-15)23-10-7-6-8-11-23)22-19(24)27-12-14(25)20-13(3)5-2/h4,13H,1,5-12H2,2-3H3,(H,20,25).
What are the key properties of N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 421.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53206005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).