N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide

C17H23N3O2S2 — CID 17400888

IUPACN-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide
SMILESCCCCNC(=O)CSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H23N3O2S2/c1-2-3-8-18-15(21)11-23-10-12-9-16(22)20-13-6-4-5-7-14(13)24-17(20)19-12/h9H,2-8,10-11H2,1H3,(H,18,21)
InChIKeyICZUOQSGTUOLQL-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.78
Rot. Bonds7

About N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide

N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide (PubChem CID 17400888) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide
PubChem CID17400888
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC NameN-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide
SMILESCCCCNC(=O)CSCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H23N3O2S2/c1-2-3-8-18-15(21)11-23-10-12-9-16(22)20-13-6-4-5-7-14(13)24-17(20)19-12/h9H,2-8,10-11H2,1H3,(H,18,21)
InChIKeyICZUOQSGTUOLQL-UHFFFAOYSA-N
XLogP2.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide (CID 17400888) is N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide is CCCCNC(=O)CSCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide?
The InChIKey is ICZUOQSGTUOLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-2-3-8-18-15(21)11-23-10-12-9-16(22)20-13-6-4-5-7-14(13)24-17(20)19-12/h9H,2-8,10-11H2,1H3,(H,18,21).
What are the key properties of N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide?
N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide has a molecular weight of 365.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 17400888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).