N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide

C17H22N4O2S — CID 42796071

IUPACN-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
SMILESCCCCNC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C17H22N4O2S/c1-2-3-7-18-17(23)20-8-6-12-13(9-20)24-15-14(12)16(22)21(10-19-15)11-4-5-11/h10-11H,2-9H2,1H3,(H,18,23)
InChIKeyXEOLCJULTHMZRK-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.66
Rot. Bonds4

About N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide

N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide (PubChem CID 42796071) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide.

Molecular Properties

Compound NameN-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
PubChem CID42796071
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
SMILESCCCCNC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C17H22N4O2S/c1-2-3-7-18-17(23)20-8-6-12-13(9-20)24-15-14(12)16(22)21(10-19-15)11-4-5-11/h10-11H,2-9H2,1H3,(H,18,23)
InChIKeyXEOLCJULTHMZRK-UHFFFAOYSA-N
XLogP2.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide with MolForge

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Related Compounds

N-tert-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796073
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795991
4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794414
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
3-(ethylamino)-N-(2-methoxyethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 91906089
11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794519
11-propanoyl-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796150
11-(3-chloro-2,2-dimethylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7406061
3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 118553228
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide?
The IUPAC name of N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide (CID 42796071) is N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide.
What is the SMILES notation for N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide?
The canonical SMILES for N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide is CCCCNC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1.
What is the InChIKey of N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide?
The InChIKey is XEOLCJULTHMZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-3-7-18-17(23)20-8-6-12-13(9-20)24-15-14(12)16(22)21(10-19-15)11-4-5-11/h10-11H,2-9H2,1H3,(H,18,23).
What are the key properties of N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide?
N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide is sourced from PubChem (CID 42796071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).