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

C17H22N4O2S — CID 42796073

IUPACN-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
SMILESCC(C)(C)NC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)19-16(23)20-7-6-11-12(8-20)24-14-13(11)15(22)21(9-18-14)10-4-5-10/h9-10H,4-8H2,1-3H3,(H,19,23)
InChIKeyYMBYJQAGIUJCHJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.66
Rot. Bonds1

About 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

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 (PubChem CID 42796073) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID42796073
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-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
SMILESCC(C)(C)NC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)19-16(23)20-7-6-11-12(8-20)24-14-13(11)15(22)21(9-18-14)10-4-5-10/h9-10H,4-8H2,1-3H3,(H,19,23)
InChIKeyYMBYJQAGIUJCHJ-UHFFFAOYSA-N
XLogP2.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
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

Analyze 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 with MolForge

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Related Compounds

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
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
(7R)-7-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51494328
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
4-[2-(dimethylamino)ethyl]-11-(3,3-dimethylbutanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794432
3-[1-(furan-2-carbonyl)piperidin-4-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16672341
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
11-(3-chloro-2,2-dimethylpropanoyl)-4-[2-(dimethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794433
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
(7S)-7-methyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92584353
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)N1CCc2c(sc3ncn(C4CC4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is YMBYJQAGIUJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)19-16(23)20-7-6-11-12(8-20)24-14-13(11)15(22)21(9-18-14)10-4-5-10/h9-10H,4-8H2,1-3H3,(H,19,23).
What are the key properties of 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?
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 has a molecular weight of 346.46 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42796073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).