N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide

C15H13N3O3S — CID 163215792

IUPACN-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
SMILESCCCCNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O
InChIInChI=1S/C15H13N3O3S/c1-2-3-5-17-14(21)15-18-10-11(19)9-7-16-6-4-8(9)12(20)13(10)22-15/h4,6-7H,2-3,5H2,1H3,(H,17,21)
InChIKeyLTCOYHMHIBOKGK-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.84
Rot. Bonds4

About N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide

N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide (PubChem CID 163215792) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
PubChem CID163215792
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
SMILESCCCCNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O
InChIInChI=1S/C15H13N3O3S/c1-2-3-5-17-14(21)15-18-10-11(19)9-7-16-6-4-8(9)12(20)13(10)22-15/h4,6-7H,2-3,5H2,1H3,(H,17,21)
InChIKeyLTCOYHMHIBOKGK-UHFFFAOYSA-N
XLogP1.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
CID 163215784
N-butylpyridine-4-carboxamide
CID 5030535
N-butyl-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696270
N-hexylisoquinoline-6-carboxamide
CID 110485174
N-pentylpyridine-4-carboxamide
CID 2307296
3-amino-N-pentylpyridine-4-carboxamide
CID 105067833
N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen
CID 145367268
N-hexylpyridine-4-carboxamide
CID 3423732
N-octadecylpyridine-3-carboxamide
CID 3547337
3-amino-N-hexyl-5-pyridin-4-ylpyridazine-4-carboxamide
CID 83572606
N-butyl-4-(1,3-thiazol-2-yl)benzamide
CID 110690289
N-pentyl-1,3-thiazole-2-carboxamide
CID 110695980

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The IUPAC name of N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide (CID 163215792) is N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide.
What is the SMILES notation for N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The canonical SMILES for N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide is CCCCNC(=O)c1nc2c(s1)C(=O)c1ccncc1C2=O.
What is the InChIKey of N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
The InChIKey is LTCOYHMHIBOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-3-5-17-14(21)15-18-10-11(19)9-7-16-6-4-8(9)12(20)13(10)22-15/h4,6-7H,2-3,5H2,1H3,(H,17,21).
What are the key properties of N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide?
N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide is sourced from PubChem (CID 163215792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).